Instruments by Science Group
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I03 Contact
Beamline Phone Number:
+44 (0) 1235 778707
Acting Principal Beamline Scientist:
Dave Hall
Tel: +44 (0) 1235 778926
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
I03 MX
Status: Operational
Beamsize: 90 µm x 20 µm
Detector: Eiger2 XE 16M
Wavelength: 0.50 - 2.07 Å
Energy: 6 - 25 keV
Detector: Eiger2 XE 16M
Wavelength: 0.50 - 2.07 Å
Energy: 6 - 25 keV
These publications are based on data gathered on beamline I03. If you are aware of any errors or publications that should be listed here, please send details to [email protected].
197 items found for 2021 [total: 2353]
Discovery of novel BRD4 ligand scaffolds by automated navigation of the fragment chemical space Journal Of Medicinal Chemistry, Dec 2021 DOI: 10.1021/acs.jmedchem.1c01108
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Perception of structurally distinct effectors by the integrated WRKY domain of a plant immune receptor Proceedings Of The National Academy Of Sciences, 118 Dec 2021 DOI: 10.1073/pnas.2113996118
Target highlights in CASP14 : Analysis of models by structure providers Proteins: Structure, Function, And Bioinformatics, 89 Dec 2021 DOI: 10.1002/prot.26247
Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs Bioorganic & Medicinal Chemistry, 52 Dec 2021 DOI: 10.1016/j.bmc.2021.116511
ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome Science Advances, 7 Dec 2021 DOI: 10.1126/sciadv.abl8213
Structural and molecular basis for Cardiovirus 2A protein as a viral gene expression switch Nature Communications, 12 Dec 2021 DOI: 10.1038/s41467-021-27400-7
Enantiomeric separation and molecular modelling of bioactive 4-aryl-3,4-dihydropyrimidin-2(1H)-one ester derivatives on teicoplanin-based chiral stationary phase Separations, 9 Dec 2021 DOI: 10.3390/separations9010007
Structure and in silico simulations of a cold-active esterase reveals its prime cold-adaptation mechanism Open Biology, 11 Dec 2021 DOI: 10.1098/rsob.210182
The X-ray structure of juvenile hormone diol kinase from the silkworm Bombyx mori Acta Crystallographica Section F Structural Biology Communications, 77 Dec 2021 DOI: 10.1107/S2053230X21012012
Journal Paper I03-Macromolecular Crystallography
Engineering an efficient and enantioselective enzyme for the Morita–Baylis–Hillman reaction Nature Chemistry, 82 Dec 2021 DOI: 10.1038/s41557-021-00833-9
Hedgehog-Interacting Protein is a multimodal antagonist of Hedgehog signalling Nature Communications, 12 Dec 2021 DOI: 10.1038/s41467-021-27475-2
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Synthesis of broad-specificity activity-based probes for exo-β-mannosidases Organic & Biomolecular Chemistry, Dec 2021 DOI: 10.1039/D1OB02287C
Phosphorylation-dependent assembly of DNA damage response systems and the central roles of TOPBP1 Dna Repair, 108 Dec 2021 DOI: 10.1016/j.dnarep.2021.103232
Imitation of β-lactam binding enables broad-spectrum metallo-β-lactamase inhibitors Nature Chemistry, 59 Dec 2021 DOI: 10.1038/s41557-021-00831-x
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
CPVT-associated calmodulin variants N53I and A102V dysregulate calcium signalling via different mechanisms Journal Of Cell Science, Dec 2021 DOI: 10.1242/jcs.258796
Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA Journal Of Biological Chemistry, 82 Dec 2021 DOI: 10.1016/j.jbc.2021.101522
Structural and biochemical investigation of class I ribonucleotide reductase from the hyperthermophile Aquifex aeolicus Biochemistry, Dec 2021 DOI: 10.1021/acs.biochem.1c00503
The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract Plos Biology, 19 Dec 2021 DOI: 10.1371/journal.pbio.3001498
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography VMXi-Versatile Macromolecular Crystallography in situ open access
Human enzyme identified as potential key to treating lung and bladder cancer – increasing survival times Dec 2021
Science Highlight I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Identification of unprecedented ATP-competitive choline kinase inhibitors Bioorganic & Medicinal Chemistry Letters, 51 Nov 2021 DOI: 10.1016/j.bmcl.2021.128310
Journal Paper I03-Macromolecular Crystallography
Structures and therapeutic potential of anti-RBD human monoclonal antibodies against SARS-CoV-2 Theranostics, Nov 2021 DOI: 10.7150/thno.65563
A single amino acid polymorphism in a conserved effector of the multihost blast fungus pathogen expands host-target binding spectrum Plos Pathogens, 17 Nov 2021 DOI: 10.1371/journal.ppat.1009957
The importance of adaptor proteins and cell signalling in the control of peptidoglycan synthesis Nov 2021
Thesis I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
MLL1 is regulated by KSHV LANA and is important for virus latency Nucleic Acids Research, Nov 2021 DOI: 10.1093/nar/gkab1094
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Diverse, potent, and efficacious inhibitors that target the EED subunit of the polycomb repressive complex 2 methyltransferase Journal Of Medicinal Chemistry, Nov 2021 DOI: 10.1021/acs.jmedchem.1c01161
Key carboxylate residues for iron transit through the prokaryotic ferritin SynFtn Microbiology, 167 Nov 2021 DOI: 10.1099/mic.0.001105
2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases Nature Communications, 12 Nov 2021 DOI: 10.1038/s41467-021-26673-2
Improved RAD51 binders through motif shuffling based on the modularity of BRC repeats Proceedings Of The National Academy Of Sciences, 118 Nov 2021 DOI: 10.1073/pnas.2017708118
Journal Paper I03-Macromolecular Crystallography
The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants Cell Host & Microbe, Nov 2021 DOI: 10.1016/j.chom.2021.11.013
Versatile selective evolutionary pressure using synthetic defect in universal metabolism Nature Communications, 12 Nov 2021 DOI: 10.1038/s41467-021-27266-9
Structures of the human SPAK and OSR1 conserved C-terminal (CCT) domains Chembiochem, Nov 2021 DOI: 10.1002/cbic.202100441
Crystal structure of the [2Fe–2S] protein I (Shethna protein I) from Azotobacter vinelandii Acta Crystallographica Section F Structural Biology Communications, 77 Nov 2021 DOI: 10.1107/S2053230X21009936
Structure-guided design of D-galactal derivatives with high affinity and selectivity for the galectin-8 N-terminal domain Acs Medicinal Chemistry Letters, 12 Nov 2021 DOI: 10.1021/acsmedchemlett.1c00371
The role of streptavidin and its variants in catalysis by biotinylated secondary amines Organic & Biomolecular Chemistry, 19 Nov 2021 DOI: 10.1039/D1OB01947C
Nanobody-mediated macromolecular crowding induces membrane fission and remodeling in the African trypanosome Cell Reports, 37 Nov 2021 DOI: 10.1016/j.celrep.2021.109923
Into deep water: optimizing BCL6 inhibitors by growing into a solvated pocket Journal Of Medicinal Chemistry, Nov 2021 DOI: 10.1021/acs.jmedchem.1c00946
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
First-in-class inhibitors of the ribosomal oxygenase MINA53 Journal Of Medicinal Chemistry, 1091 Nov 2021 DOI: 10.1021/acs.jmedchem.1c00605
Xanthopsin-like systems via site-specific click-functionalization of a retinoic acid binding protein Chembiochem, Oct 2021 DOI: 10.1002/cbic.202100449
Computational enzyme stabilization can affect folding energy landscapes and lead to catalytically enhanced domain-swapped dimers Acs Catalysis, 562 Oct 2021 DOI: 10.1021/acscatal.1c03343
Journal Paper I03-Macromolecular Crystallography
Inverting the stereoselectivity of an NADH‐dependent imine‐reductase variant Chemcatchem, Oct 2021 DOI: 10.1002/cctc.202101057
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
A single sulfatase is required to access colonic mucin by a gut bacterium Nature, 105 Oct 2021 DOI: 10.1038/s41586-021-03967-5
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Molecular ruler mechanism and interfacial catalysis of the integral membrane acyltransferase PatA Science Advances, 7 Oct 2021 DOI: 10.1126/sciadv.abj4565
Investigating the mechanism through which amino acids activate a conserved serine/threonine protein kinase in Actinobacteria Oct 2021
Thesis I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Higher-order phosphatase–substrate contacts terminate the integrated stress response Nature Structural & Molecular Biology, 28 Oct 2021 DOI: 10.1038/s41594-021-00666-7
Regulation of CYLD activity and specificity by phosphorylation and ubiquitin-binding CAP-Gly domains Cell Reports, 37 Oct 2021 DOI: 10.1016/j.celrep.2021.109777
Structural basis of terephthalate recognition by solute binding protein TphC Nature Communications, 12 Oct 2021 DOI: 10.1038/s41467-021-26508-0
Structural basis for the inhibition of the Bacillus subtilis c-di-AMP cyclase CdaA by the phosphoglucomutase GlmM Journal Of Biological Chemistry, 198 Oct 2021 DOI: 10.1016/j.jbc.2021.101317
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Optimization of an imidazo[1,2-a]pyridine series to afford highly selective type i1/2 dual Mer/Axl kinase inhibitors with in vivo efficacy Journal Of Medicinal Chemistry, Sept 2021 DOI: 10.1021/acs.jmedchem.1c00920
Journal Paper I03-Macromolecular Crystallography
Molecular mechanisms underlying the role of the centriolar CEP164-TTBK2 complex in ciliopathies Structure, 68 Sept 2021 DOI: 10.1016/j.str.2021.08.007
Design, synthesis and structural analysis of glucocerebrosidase imaging agents Chemistry – A European Journal, Sept 2021 DOI: 10.1002/chem.202102359
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
One-step synthesis of photoaffinity probes for live-cell MS-based proteomics Chemistry – A European Journal, 71 Sept 2021 DOI: 10.1002/chem.202102036
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Comparative performance of PETase as a function of reaction conditions, substrate properties, and product accumulation Chemsuschem, Sept 2021 DOI: 10.1002/cssc.202101932
Journal Paper I03-Macromolecular Crystallography
Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2 Molecular Cell, 63 Sept 2021 DOI: 10.1016/j.molcel.2021.08.024
Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis β-oxidation trifunctional enzyme Journal Of Structural Biology, 213 Sept 2021 DOI: 10.1016/j.jsb.2021.107776
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1–DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs Journal Of Medicinal Chemistry, Sept 2021 DOI: 10.1021/acs.jmedchem.1c01012
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19 Nature Communications, 12 Sept 2021 DOI: 10.1038/s41467-021-25480-z
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
The citron homology domain as a scaffold for Rho1 signaling Proceedings Of The National Academy Of Sciences, 118 Sept 2021 DOI: 10.1073/pnas.2110298118
Structural and biochemical studies enlighten the unspecific peroxygenase from hypoxylon sp. EC38 as an efficient oxidative biocatalyst Acs Catalysis, Sept 2021 DOI: 10.1021/acscatal.1c03065
Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production Nature Communications, 12 Sept 2021 DOI: 10.1038/s41467-021-25598-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structure of a Ty1 restriction factor reveals the molecular basis of transposition copy number control Nature Communications, 12 Sept 2021 DOI: 10.1038/s41467-021-25849-0
The chemical synthesis of knob domain antibody fragments Acs Chemical Biology, 16 Sept 2021 DOI: 10.1021/acschembio.1c00472
Discovery of novel UDP-N-acetylglucosamine acyltransferase (LpxA) inhibitors with activity against pseudomonas aeruginosa Journal Of Medicinal Chemistry, Sept 2021 DOI: 10.1021/acs.jmedchem.1c00888
Journal Paper I03-Macromolecular Crystallography
Discovery of GSK251: A highly potent, highly selective, orally bioavailable inhibitor of PI3KΔ with a novel binding mode Journal Of Medicinal Chemistry, 64 Sept 2021 DOI: 10.1021/acs.jmedchem.1c01102
Journal Paper I03-Macromolecular Crystallography
Structure and stability of the designer protein WRAP-T and its permutants Scientific Reports, 11 Sept 2021 DOI: 10.1038/s41598-021-98391-0
Making molecular movies drop by drop Sept 2021
Science Highlight I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis Science Advances, 7 Aug 2021 DOI: 10.1126/sciadv.abh0250
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
The structural basis for high‐affinity uptake of lignin‐derived aromatic compounds by proteobacterial TRAP transporters The Febs Journal, Aug 2021 DOI: 10.1111/febs.16156
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Biochemical and structural characterisation of a novel d-lyxose isomerase from the hyperthermophilic archaeon thermofilum sp. Frontiers In Bioengineering And Biotechnology, 9 Aug 2021 DOI: 10.3389/fbioe.2021.711487
2-mercaptomethyl thiazolidines (MMTZs) inhibit all metallo-β-lactamase classes by maintaining a conserved binding mode Acs Infectious Diseases, Aug 2021 DOI: 10.1021/acsinfecdis.1c00194
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
UbiD domain dynamics underpins aromatic decarboxylation Nature Communications, 12 Aug 2021 DOI: 10.1038/s41467-021-25278-z
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Molecular basis for DarT ADP-ribosylation of a DNA base Nature, 58 Aug 2021 DOI: 10.1038/s41586-021-03825-4
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A CTP-dependent gating mechanism enables ParB spreading on DNA Elife, 10 Aug 2021 DOI: 10.7554/eLife.69676
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
X-ray molecular structure characterization of a hexamethylenetetramine zinc(II) porphyrin complex, catalytic degradation of toluidine blue dye, experimental and statistical studies of adsorption isotherms Journal Of Molecular Liquids, 24 Aug 2021 DOI: 10.1016/j.molliq.2021.117394
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition Nucleic Acids Research, 44 Aug 2021 DOI: 10.1093/nar/gkab693
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
The structure of the bacterial DNA segregation ATPase filament reveals the conformational plasticity of ParA upon DNA binding Nature Communications, 12 Aug 2021 DOI: 10.1038/s41467-021-25429-2
Kinetoplastid kinetochore proteins KKT2 and KKT3 have unique centromere localization domains Journal Of Cell Biology, 220 Aug 2021 DOI: 10.1083/jcb.202101022
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural insight into the unique conformation of cystathionine β-synthase from Toxoplasma gondii Computational And Structural Biotechnology Journal, 19 Aug 2021 DOI: 10.1016/j.csbj.2021.05.052
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Iron binding in the ferroxidase site of human mitochondrial ferritin Chemistry – A European Journal, Aug 2021 DOI: 10.1002/chem.202102270
Structural basis of meiotic chromosome synaptic elongation through hierarchical fibrous assembly of SYCE2-TEX12 Nature Structural & Molecular Biology, 7 Aug 2021 DOI: 10.1038/s41594-021-00636-z
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Exploring the effect of structure-based scaffold hopping on the inhibition of coxsackievirus A24v transduction by pentavalent N-acetylneuraminic acid conjugates International Journal Of Molecular Sciences, 22 Aug 2021 DOI: 10.3390/ijms22168418
Structural and functional characterisation of the bacillus subtilis uridylyltransferase YngB Aug 2021 DOI: 10.25560/91986
Structural properties and peptide ligand binding of the capsid homology domains of human Arc Biochemistry And Biophysics Reports, 26 Jul 2021 DOI: 10.1016/j.bbrep.2021.100975
Hinge binder scaffold hopping identifies potent calcium/calmodulin-dependent protein kinase kinase 2 (CAMKK2) inhibitor chemotypes Journal Of Medicinal Chemistry, 8 Jul 2021 DOI: 10.1021/acs.jmedchem.0c02274
Selection and structural characterization of anti-TREM2 scFvs that reduce levels of shed ectodomain Structure, 62 Jul 2021 DOI: 10.1016/j.str.2021.06.010
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
How we HUSH jumping genes and viruses Jul 2021
Diamond Annual Review Highlight I02-Macromolecular Crystallography I03-Macromolecular Crystallography
Engineering enzyme cocktails to break down single-use plastics Jul 2021
Diamond Annual Review Highlight I03-Macromolecular Crystallography
Mapping antibody recognition of SARS-CoV-2 spike protein Jul 2021
Diamond Annual Review Highlight I03-Macromolecular Crystallography Krios I-Titan Krios I at Diamond
Crystal structure-guided design of bisubstrate inhibitors and photoluminescent probes for protein kinases of the PIM family Molecules, 26 Jul 2021 DOI: 10.3390/molecules26144353
Two NLR immune receptors acquired high-affinity binding to a fungal effector through convergent evolution of their integrated domain Elife, 10 Jul 2021 DOI: 10.7554/eLife.66961
Structural insights into notum covalent inhibition Journal Of Medicinal Chemistry, Jul 2021 DOI: 10.1021/acs.jmedchem.1c00701
Discovery of a highly selective BET BD2 inhibitor from a DNA-encoded library technology screening hit Journal Of Medicinal Chemistry, Jul 2021 DOI: 10.1021/acs.jmedchem.1c00412
Identification of a series of n-methylpyridine-2-carboxamides as potent and selective inhibitors of the second bromodomain (BD2) of the bromo and extra terminal domain (BET) proteins Journal Of Medicinal Chemistry, Jul 2021 DOI: 10.1021/acs.jmedchem.0c02155
C-type cytochrome-initiated reduction of bacterial lytic polysaccharide monooxygenases Biochemical Journal, Jul 2021 DOI: 10.1042/BCJ20210376
Synthetic peptides with inadvertent chemical modifications can activate potentially autoreactive T cells The Journal Of Immunology, Jul 2021 DOI: 10.4049/jimmunol.2000756
Notch–Jagged signaling complex defined by an interaction mosaic Proceedings Of The National Academy Of Sciences, 118 Jul 2021 DOI: 10.1073/pnas.2102502118
Structural basis for a neutralizing antibody response elicited by a recombinant hantaan virus Gn immunogen Mbio, 146 Jul 2021 DOI: 10.1128/mBio.02531-20
Trypanosoma cruzi malic enzyme is the target for sulfonamide hits from the GSK Chagas Box Acs Infectious Diseases, Jul 2021 DOI: 10.1021/acsinfecdis.1c00231
Journal Paper I03-Macromolecular Crystallography
Repurposed floxacins targeting RSK4 prevent chemoresistance and metastasis in lung and bladder cancer Science Translational Medicine, 13 Jul 2021 DOI: 10.1126/scitranslmed.aba4627
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Biological wires for plugging cells into the environment Jul 2021
Diamond Annual Review Highlight I03-Macromolecular Crystallography I04-Macromolecular Crystallography I23-Long wavelength MX
Discovery of M3 antagonist-PDE4 inhibitor dual pharmacology molecules for the treatment of chronic obstructive pulmonary disease Journal Of Medicinal Chemistry, 64 Jul 2021 DOI: 10.1021/acs.jmedchem.1c00204
Journal Paper I03-Macromolecular Crystallography
Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal Nature Communications, 12 Jul 2021 DOI: 10.1038/s41467-021-24723-3
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
High-throughput crystallography reveals boron-containing inhibitors of a penicillin-binding protein with di- and tricovalent binding modes Journal Of Medicinal Chemistry, 64 Jul 2021 DOI: 10.1021/acs.jmedchem.1c00717
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The development of highly potent and selective small molecule correctors of Z α1-antitrypsin misfolding Bioorganic & Medicinal Chemistry Letters, 41 June 2021 DOI: 10.1016/j.bmcl.2021.127973
Phosphorylation of the LIR domain of SCOC modulates ATG8 binding affinity and specificity Journal Of Molecular Biology, 433 June 2021 DOI: 10.1016/j.jmb.2021.166987
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Reversible covalent imine-tethering for selective stabilization of 14-3-3 hub protein interactions Journal Of The American Chemical Society, 143 June 2021 DOI: 10.1021/jacs.1c03035
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
An exploration of chemical properties required for cooperative stabilization of the 14-3-3 interaction with NF-κB—utilizing a reversible covalent tethering approach Journal Of Medicinal Chemistry, June 2021 DOI: 10.1021/acs.jmedchem.1c00401
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Fragment-derived selective inhibitors of dual-specificity kinases DYRK1A and DYRK1B Journal Of Medicinal Chemistry, June 2021 DOI: 10.1021/acs.jmedchem.1c00024
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Computational And Structural Biotechnology Journal, 19 June 2021 DOI: 10.1016/j.csbj.2021.06.006
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Design and synthesis of pyrrolo[2,3-d]pyrimidine-derived leucine-rich repeat kinase 2 (LRRK2) inhibitors using a checkpoint kinase 1 (CHK1)-derived crystallographic surrogate Journal Of Medicinal Chemistry, 56 June 2021 DOI: 10.1021/acs.jmedchem.1c00720
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Mini-intein structures from extremophiles suggest a strategy for finding novel robust inteins Microorganisms, 9 June 2021 DOI: 10.3390/microorganisms9061226
Reduced neutralization of SARS-CoV-2 B.1.617 by vaccine and convalescent serum Cell, June 2021 DOI: 10.1016/j.cell.2021.06.020
Evidence of pyrimethamine and cycloguanil analogues as dual inhibitors of Trypanosoma brucei pteridine reductase and dihydrofolate reductase Pharmaceuticals, 14 June 2021 DOI: 10.3390/ph14070636
Crystal structures of a dual coenzyme specific glyceraldehyde-3-phosphate dehydrogenase from the enteric pathogen Campylobacter jejuni Journal Of Molecular Structure, 280 June 2021 DOI: 10.1016/j.molstruc.2021.130820
Journal Paper I03-Macromolecular Crystallography
Periscope Proteins are variable-length regulators of bacterial cell surface interactions Proceedings Of The National Academy Of Sciences, 118 June 2021 DOI: 10.1073/pnas.2101349118
Structure and activation mechanism of the human liver-type glutaminase GLS2 Biochimie, 185 June 2021 DOI: 10.1016/j.biochi.2021.03.009
Introducing protein crystallization in hydrated deep eutectic solvents Acs Sustainable Chemistry & Engineering, June 2021 DOI: 10.1021/acssuschemeng.1c01230
Nucleation of protein mesocrystals via oriented attachment Nature Communications, 12 June 2021 DOI: 10.1038/s41467-021-24171-z
Biophysical and biochemical studies of penicillin binding proteins and novel PBP3 inhibitors June 2021
Thesis I03-Macromolecular Crystallography I04-Macromolecular Crystallography
SWI/SNF subunit BAF155 N-terminus structure informs the impact of cancer-associated mutations and reveals a potential drug binding site Communications Biology, 4 May 2021 DOI: 10.1038/s42003-021-02050-z
Structure and dynamics of Meprin β in complex with a hydroxamate-based inhibitor International Journal Of Molecular Sciences, 22 May 2021 DOI: 10.3390/ijms22115651
PilB from Streptococcus sanguinis is a bimodular type IV pilin with a direct role in adhesion Proceedings Of The National Academy Of Sciences, 118 May 2021 DOI: 10.1073/pnas.2102092118
Inhibition of Plasmodium falciparum Lysyl‐tRNA synthetase via a piperidine‐ring scaffold inspired Cladosporin analogues Chembiochem, May 2021 DOI: 10.1002/cbic.202100212
Journal Paper I03-Macromolecular Crystallography
The role of propeptide-mediated autoinhibition and intermolecular chaperone in the maturation of cognate catalytic domain in leucine aminopeptidase Journal Of Structural Biology, 41 May 2021 DOI: 10.1016/j.jsb.2021.107741
Constructing ion channels from water-soluble α-helical barrels Nature Chemistry, 537 May 2021 DOI: 10.1038/s41557-021-00688-0
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Discovery, characterization and engineering of ligases for amide synthesis Nature, 593 May 2021 DOI: 10.1038/s41586-021-03447-w
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Crystal structure of a homotrimeric verrucomicrobial exo-β-1,4-mannosidase active in the hindgut of the wood-feeding termite Reticulitermes flavipes Journal Of Structural Biology: X, 22 May 2021 DOI: 10.1016/j.yjsbx.2021.100048
Structure-guided discovery of potent and selective DYRK1A inhibitors Journal Of Medicinal Chemistry, May 2021 DOI: 10.1021/acs.jmedchem.1c00023
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Crystal and solution structures reveal oligomerization of individual capsid homology domains of Drosophila Arc Plos One, 16 May 2021 DOI: 10.1371/journal.pone.0251459
Tying up the loose ends: A mathematically knotted protein Frontiers In Chemistry, 9 May 2021 DOI: 10.3389/fchem.2021.663241
Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases Journal Of Fluorine Chemistry, 30 May 2021 DOI: 10.1016/j.jfluchem.2021.109804
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme Iucrj, 8 May 2021 DOI: 10.1107/S2052252521001299
Fragment-based design of a potent MAT2a inhibitor and in vivo evaluation in an MTAP null xenograft model Journal Of Medicinal Chemistry, 64 May 2021 DOI: 10.1021/acs.jmedchem.1c00067
Coiled coils 9-to-5: Rational de novo design of alpha-helical barrels with tunable oligomeric states Chemical Science, Apr 2021 DOI: 10.1039/D1SC00460C
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
How coiled-coil assemblies accommodate multiple aromatic residues Biomacromolecules, 2 Apr 2021 DOI: 10.1021/acs.biomac.1c00131
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Fragment-linking peptide design yields a high-affinity ligand for microtubule-based transport Cell Chemical Biology, 26 Apr 2021 DOI: 10.1016/j.chembiol.2021.03.010
Journal Paper I03-Macromolecular Crystallography
Human oxygenase variants employing a single protein Fe(II) ligand are catalytically active Angewandte Chemie International Edition, Apr 2021 DOI: 10.1002/anie.202103711
Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein Structure, 5 Apr 2021 DOI: 10.1016/j.str.2021.04.004
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Discovery of diaminopyrimidine carboxamide HPK1 inhibitors as preclinical immunotherapy tool compounds Acs Medicinal Chemistry Letters, 2 Mar 2021 DOI: 10.1021/acsmedchemlett.1c00096
Journal Paper I03-Macromolecular Crystallography
Development of a small molecule that corrects misfolding and increases secretion of Z α 1 ‐antitrypsin Embo Molecular Medicine, 13 Mar 2021 DOI: 10.15252/emmm.202013167
Allosteric site on SHIP2 identified through fluorescent ligand screening and crystallography: A potential new target for intervention Journal Of Medicinal Chemistry, Mar 2021 DOI: 10.1021/acs.jmedchem.0c01944
The crystal structure of a 250-kDa heterotetrameric particle explains inhibition of sheddase meprin β by endogenous fetuin-B Proceedings Of The National Academy Of Sciences, 118 Mar 2021 DOI: 10.1073/pnas.2023839118
Journal Paper I03-Macromolecular Crystallography
Characterisation of a tripartite α-pore forming toxin from Serratia marcescens Scientific Reports, 11 Mar 2021 DOI: 10.1038/s41598-021-85726-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva Jci Insight, 6 Mar 2021 DOI: 10.1172/jci.insight.95042
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
HIV-1 integrase inhibitors with modifications that affect their potencies against drug resistant integrase mutants Acs Infectious Diseases, 11 Mar 2021 DOI: 10.1021/acsinfecdis.0c00819
Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein Elife, 10 Mar 2021 DOI: 10.7554/eLife.65339
The pentapeptide-repeat protein, MfpA, interacts with mycobacterial DNA gyrase as a DNA T-segment mimic Proceedings Of The National Academy Of Sciences, 118 Mar 2021 DOI: 10.1073/pnas.2016705118
Query-guided protein–protein interaction inhibitor discovery Chemical Science, 19 Mar 2021 DOI: 10.1039/D1SC00023C
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Simultaneous binding of guidance cues NET1 and RGM blocks extracellular NEO1 signaling Cell, 74 Mar 2021 DOI: 10.1016/j.cell.2021.02.045
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography Krios IV-Titan Krios IV at Diamond open access
Crystal structure of an inulosucrase from Halalkalicoccus jeotgali B3T‐a halophilic archaeal strain The Febs Journal, Mar 2021 DOI: 10.1111/febs.15843
Journal Paper I03-Macromolecular Crystallography
Structure–functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands Acta Crystallographica Section D Structural Biology, 77 Feb 2021 DOI: 10.1107/S2059798320015247
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Cysteine nucleophiles in glycosidase catalysis: Application of a covalent β‐l‐arabinofuranosidase inhibitor Angewandte Chemie International Edition, 6 Feb 2021 DOI: 10.1002/anie.202013920
Journal Paper I03-Macromolecular Crystallography
Evidence of escape of SARS-CoV-2 variant B.1.351 from natural and vaccine induced sera Cell, Feb 2021 DOI: 10.1016/j.cell.2021.02.037
Octahedral trifluoromagnesate, an anomalous metal fluoride species, stabilizes the transition state in a biological motor Acs Catalysis, Feb 2021 DOI: 10.1021/acscatal.0c04500
The antigenic anatomy of SARS-CoV-2 receptor binding domain Cell, Feb 2021 DOI: 10.1016/j.cell.2021.02.032
Structure and mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-dependent pyrrole-2-carboxylic acid decarboxylase linked to virulence Acs Catalysis, Feb 2021 DOI: 10.1021/acscatal.0c05042
Cooperativity between the orthosteric and allosteric ligand binding sites of RORγt Proceedings Of The National Academy Of Sciences, 118 Feb 2021 DOI: 10.1073/pnas.2021287118
Faropenem reacts with serine and metallo-β-lactamases to give multiple products European Journal Of Medicinal Chemistry, 6 Feb 2021 DOI: 10.1016/j.ejmech.2021.113257
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structure‐function dataset reveals environment effects within a fluorescent protein model system Angewandte Chemie International Edition, Feb 2021 DOI: 10.1002/anie.202015201
Journal Paper I03-Macromolecular Crystallography
A robust and stereocomplementary panel of ene-reductase variants for gram-scale asymmetric hydrogenation Molecular Catalysis, 502 Feb 2021 DOI: 10.1016/j.mcat.2021.111404
Journal Paper I03-Macromolecular Crystallography
A rotary mechanism for allostery in bacterial hybrid malic enzymes Nature Communications, 12 Feb 2021 DOI: 10.1038/s41467-021-21528-2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The allosteric modulation of Complement C5 by knob domain peptides Elife, 10 Feb 2021 DOI: 10.7554/eLife.63586
Bacillus subtilis YngB contributes to wall teichoic acid glucosylation and glycolipid formation during anaerobic growth Journal Of Biological Chemistry, 73 Feb 2021 DOI: 10.1016/j.jbc.2021.100384
The CRISPR ancillary effector Can2 is a dual-specificity nuclease potentiating type III CRISPR defence Nucleic Acids Research, 54 Feb 2021 DOI: 10.1093/nar/gkab073
Synthesis of 2-oxoglutarate derivatives and their evaluation as cosubstrates and inhibitors of human aspartate/asparagine-β-hydroxylase Chemical Science, 12 Feb 2021 DOI: 10.1039/D0SC04301J
Structural characterisation of the regulation of the catalytic subunit of the COP9 signalosome: Identification of new opportunities for drug discovery Feb 2021
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Engineering cyanobacteria and the key enzyme CrtE for terpenoid production Feb 2021 DOI: 10.25560/87638
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structure-based analyses of Salmonella RcsB variants unravel new features of the Rcs regulon Nucleic Acids Research, 162 Feb 2021 DOI: 10.1093/nar/gkab060
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Unveiling the binding mode of perfluorooctanoic acid to human serum albumin Protein Science, Feb 2021 DOI: 10.1002/pro.4036
Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice Nature Communications, 12 Feb 2021 DOI: 10.1038/s41467-021-21273-6
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Molecular basis for control of antibiotic production by a bacterial hormone Nature, 80 Feb 2021 DOI: 10.1038/s41586-021-03195-x
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Multiple variants of the fungal effector AVR-Pik bind the HMA domain of the rice protein OsHIPP19, providing a foundation to engineer plant defence Journal Of Biological Chemistry, 7 Feb 2021 DOI: 10.1016/j.jbc.2021.100371
Substrate anchoring and flexibility reduction in CYP153AM.aq leads to highly improved efficiency toward octanoic acid Acs Catalysis, Feb 2021 DOI: 10.1021/acscatal.0c05193
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Engineering a cytochrome p450 for demethylation of lignin-derived aromatic aldehydes Jacs Au, Feb 2021 DOI: 10.1021/jacsau.0c00103
Molecular basis of sulfosugar selectivity in sulfoglycolysis Acs Central Science, 20 Feb 2021 DOI: 10.1021/acscentsci.0c01285
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Reduced neutralization of SARS-CoV-2 B.1.1.7 variant by convalescent and vaccine sera Cell, Feb 2021 DOI: 10.1016/j.cell.2021.02.033
RING domains act as both substrate and enzyme in a catalytic arrangement to drive self-anchored ubiquitination Nature Communications, 12 Feb 2021 DOI: 10.1038/s41467-021-21443-6
2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases Chemical Science, 17 Jan 2021 DOI: 10.1039/D0SC05172A
Insights into SusCD-mediated glycan import by a prominent gut symbiont Nature Communications, 12 Jan 2021 DOI: 10.1038/s41467-020-20285-y
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Identification of β-strand mediated protein–protein interaction inhibitors using ligand-directed fragment ligation Chemical Science, 153 Jan 2021 DOI: 10.1039/D0SC05694D
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Mutational and structural analysis of an ancestral fungal dye‐decolorizing peroxidase The Febs Journal, 41 Jan 2021 DOI: 10.1111/febs.15687
Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site Nature Communications, 12 Jan 2021 DOI: 10.1038/s41467-020-20224-x
Megabodies expand the nanobody toolkit for protein structure determination by single-particle cryo-EM Nature Methods, 18 Jan 2021 DOI: 10.1038/s41592-020-01001-6
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Identification of a catalytic active but non-aggregating MDM2 RING domain variant Journal Of Molecular Biology, Jan 2021 DOI: 10.1016/j.jmb.2021.166807
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural basis of trehalose recognition by the mycobacterial LpqY-SugABC transporter Journal Of Biological Chemistry, 367 Jan 2021 DOI: 10.1016/j.jbc.2021.100307
Bypassing the requirement for aminoacyl-tRNA by a cyclodipeptide synthase enzyme Rsc Chemical Biology, 9 Jan 2021 DOI: 10.1039/D0CB00142B
A two-site flexible clamp mechanism for RET-GDNF-GFRα1 assembly reveals both conformational adaptation and strict geometric spacing Structure, 15 Jan 2021 DOI: 10.1016/j.str.2020.12.012
Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition Nucleic Acids Research, 25 Jan 2021 DOI: 10.1093/nar/gkab020
Development of a structural epitope mimic: an idiotypic approach to HCV vaccine design Npj Vaccines, 6 Jan 2021 DOI: 10.1038/s41541-020-00269-1
Probing BRD inhibition substituent effects in bulky analogues of (+)‐JQ1probing substituent effects in bulky analogues of (+)‐JQ1 Helvetica Chimica Acta, Jan 2021 DOI: 10.1002/hlca.202000214
Journal Paper I03-Macromolecular Crystallography
Structure of trypanosome coat protein VSGsur and function in suramin resistance Nature Microbiology, 7 Jan 2021 DOI: 10.1038/s41564-020-00844-1
Journal Paper I03-Macromolecular Crystallography
Anticancer immunity induced by a synthetic tumor-targeted CD137 agonist Journal For Immunotherapy Of Cancer, 9 Jan 2021 DOI: 10.1136/jitc-2020-001762
A tamoxifen receptor within a voltage-gated sodium channel Molecular Cell, 350 Jan 2021 DOI: 10.1016/j.molcel.2020.12.048
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural characterisation of a carbohydrate binding domain of the human cation-independent mannose 6-phosphate/ IGF2 receptor Jan 2021
Thesis B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
An unprecedented insight into the catalytic mechanism of copper nitrite reductase from atomic-resolution and damage-free structures Science Advances, 7 Jan 2021 DOI: 10.1126/sciadv.abd8523
Activity-based protein profiling of retaining α-amylases in complex biological samples Journal Of The American Chemical Society, 346 Jan 2021 DOI: 10.1021/jacs.0c13059
DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously Nature Communications, 12 Jan 2021 DOI: 10.1038/s41467-021-20949-3
- Serena G. Piticchio, Miriam Martinez-Cartro, Salvatore Scaffidi, Moira Rachman, Sergio Rodriguez-Arevalo, Ainoa Sanchez-Arfelis, Carmen Escolano, Sarah Picaud, Tobias Krojer, Panagis Filippakopoulos, Frank Von Delft, Carles Galdeano, Xavier Barril, "Discovery of novel BRD4 ligand scaffolds by automated navigation of the fragment chemical space", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c01108
- Nitika Mukhi, Hannah Brown, Danylo Gorenkin, Pingtao Ding, Adam R. Bentham, Clare E. M. Stevenson, Jonathan D. G. Jones, Mark J. Banfield, "Perception of structurally distinct effectors by the integrated WRKY domain of a plant immune receptor", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2113996118
- Leila T. Alexander, Rosalba Lepore, Andriy Kryshtafovych, Athanasios Adamopoulos, Markus Alahuhta, Ann M. Arvin, Yannick J. Bomble, Bettina Böttcher, Cécile Breyton, Valerio Chiarini, Naga Babu Chinnam, Wah Chiu, Krzysztof Fidelis, Rhys Grinter, Gagan D. Gupta, Marcus D. Hartmann, Christopher S. Hayes, Tatjana Heidebrecht, Andrea Ilari, Andrzej Joachimiak, Youngchang Kim, Romain Linares, Andrew L. Lovering, Vladimir V. Lunin, Andrei N. Lupas, Cihan Makbul, Karolina Michalska, John Moult, Prasun K. Mukherjee, William Nutt, Stefan L. Oliver, Anastassis Perrakis, Lucy Stols, John A. Tainer, Maya Topf, Susan E. Tsutakawa, Mauricio Valdivia‐delgado, Torsten Schwede, "Target highlights in CASP14 : Analysis of models by structure providers", Proteins: Structure, Function, And Bioinformatics, 89, 1647 - 1672 (2021), DOI: 10.1002/prot.26247
- Mirko M. Maksimainen, Sudarshan Murthy, Sven T. Sowa, Albert Galera-Prat, Elena Rolina, Juha P. Heiskanen, Lari Lehtio, "Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs", Bioorganic & Medicinal Chemistry, 52 (2021), DOI: 10.1016/j.bmc.2021.116511
- Alexander T. Baker, Ryan J. Boyd, Daipayan Sarkar, Alicia Teijeira-Crespo, Chun Kit Chan, Emily Bates, Kasim Waraich, John Vant, Eric Wilson, Chloe D. Truong, Magdalena Lipka-Lloyd, Petra Fromme, Josh Vermaas, Dewight Williams, Leeann Machiesky, Meike Heurich, Bolni M. Nagalo, Lynda Coughlan, Scott Umlauf, Po-Lin Chiu, Pierre J. Rizkallah, Taylor S. Cohen, Alan L. Parker, Abhishek Singharoy, Mitesh J. Borad, "ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome", Science Advances, 7 (2021), DOI: 10.1126/sciadv.abl8213
- Chris H. Hill, Lukas Pekarek, Sawsan Napthine, Anuja Kibe, Andrew E. Firth, Stephen C. Graham, Neva Caliskan, Ian Brierley, "Structural and molecular basis for Cardiovirus 2A protein as a viral gene expression switch", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-27400-7
- Isabella Bolognino, Antonio Carrieri, Rosa Purgatorio, Marco Catto, Rocco Caliandro, Benedetta Carrozzini, Benny Danilo Belviso, Maria Majellaro, Eddy Sotelo, Saverio Cellamare, Cosimo Damiano Altomare, "Enantiomeric separation and molecular modelling of bioactive 4-aryl-3,4-dihydropyrimidin-2(1H)-one ester derivatives on teicoplanin-based chiral stationary phase", Separations, 9 (2021), DOI: 10.3390/separations9010007
- Nehad Noby, Husam Sabah Auhim, Samuel Winter, Harley L. Worthy, Amira M. Embaby, Hesham Saeed, Ahmed Hussein, Christopher R. Pudney, Pierre J. Rizkallah, Stephen A. Wells, D. Dafydd Jones, "Structure and in silico simulations of a cold-active esterase reveals its prime cold-adaptation mechanism", Open Biology, 11 (2021), DOI: 10.1098/rsob.210182
- Jingxu Guo, Ronan M. Keegan, Daniel J. Rigden, Peter T. Erskine, Steve P. Wood, Sheng Li, Jonathan B. Cooper, "The X-ray structure of juvenile hormone diol kinase from the silkworm Bombyx mori", Acta Crystallographica Section F Structural Biology Communications, 77 (2021), DOI: 10.1107/S2053230X21012012
- Rebecca Crawshaw, Amy E. Crossley, Linus Johannissen, Ashleigh J. Burke, Sam Hay, Colin Levy, David Baker, Sarah L. Lovelock, Anthony P. Green, "Engineering an efficient and enantioselective enzyme for the Morita–Baylis–Hillman reaction", Nature Chemistry, 82 (2021), DOI: 10.1038/s41557-021-00833-9
- Samuel C. Griffiths, Rebekka A. Schwab, Kamel El Omari, Benjamin Bishop, Ellen J. Iverson, Tomas Malinauskas, Ramin Dubey, Mingxing Qian, Douglas F. Covey, Robert J. C. Gilbert, Rajat Rohatgi, Christian Siebold, "Hedgehog-Interacting Protein is a multimodal antagonist of Hedgehog signalling", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-27475-2
- Nicholas G. S. Mcgregor, Chi-Lin Kuo, Thomas Beenakker, Chun-Sing Wong, Wendy A. Offen, Zachary Armstrong, Bobby I. Florea, Jeroen D. Codee, Herman S. Overkleeft, Hans Aerts, Gideon Davies, "Synthesis of broad-specificity activity-based probes for exo-β-mannosidases", Organic & Biomolecular Chemistry (2021), DOI: 10.1039/D1OB02287C
- Matthew Day, Antony W. Oliver, Laurence H. Pearl, "Phosphorylation-dependent assembly of DNA damage response systems and the central roles of TOPBP1", Dna Repair, 108 (2021), DOI: 10.1016/j.dnarep.2021.103232
- Jurgen Brem, Tharindi Panduwawala, Jon Ulf Hansen, Joanne Hewitt, Edgars Liepins, Pawel Donets, Laura Espina, Alistair J. M. Farley, Kirill Shubin, Gonzalo Gomez Campillos, Paula Kiuru, Shifali Shishodia, Daniel Krahn, Robert K. Leśniak, Juliane Schmidt, Karina Calvopina, María-Carmen Turrientes, Madeline E. Kavanagh, Dmitrijs Lubriks, Philip Hinchliffe, Gareth W. Langley, Ali F. Aboklaish, Anders Eneroth, Maria Backlund, Andrei G. Baran, Elisabet I. Nielsen, Michael Speake, Janis Kuka, John Robinson, Solveiga Grinberga, Lindsay Robinson, Michael A. Mcdonough, Anna M. Rydzik, Thomas M. Leissing, Juan Carlos Jimenez-Castellanos, Matthew B. Avison, Solange Da Silva Pinto, Andrew D. Pannifer, Marina Martjuga, Emma Widlake, Martins Priede, Iva Hopkins Navratilova, Marek Gniadkowski, Anna Karin Belfrage, Peter Brandt, Jari Yli-Kauhaluoma, Eric Bacque, Malcolm G. P. Page, Fredrik Björkling, Jonathan M. Tyrrell, James Spencer, Pauline A. Lang, Pawel Baranczewski, Rafael Cantón, Stuart P. Mcelroy, Philip S. Jones, Fernando Baquero, Edgars Suna, Angus Morrison, Timothy R. Walsh, Christopher J. Schofield, "Imitation of β-lactam binding enables broad-spectrum metallo-β-lactamase inhibitors", Nature Chemistry, 59 (2021), DOI: 10.1038/s41557-021-00831-x
- Ohm Prakash, Marie Held, Laura F. Mccormick, Nitika Gupta, Lu-Yun Lian, Svetlana Antonyuk, Lee P. Haynes, N. Lowri Thomas, Nordine Helassa, "CPVT-associated calmodulin variants N53I and A102V dysregulate calcium signalling via different mechanisms", Journal Of Cell Science (2021), DOI: 10.1242/jcs.258796
- Michael Zahn, Gerhard König, Huy Viet Cuong Pham, Barbara Seroka, Ryszard Lazny, Guangli Yang, Ouathek Ouerfelli, Zenon Lotowski, Thore Rohwerder, "Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA", Journal Of Biological Chemistry, 82 (2021), DOI: 10.1016/j.jbc.2021.101522
- Daniel Rehling, Emma Rose Scaletti, Inna Rozman Grinberg, Daniel Lundin, Margareta Sahlin, Anders Hofer, Britt-Marie Sjöberg, Pal Stenmark, "Structural and biochemical investigation of class I ribonucleotide reductase from the hyperthermophile Aquifex aeolicus", Biochemistry (2021), DOI: 10.1021/acs.biochem.1c00503
- Haiyang Wu, Emmanuelle H. Crost, C. David Owen, Wouter Van Bakel, Ana Martínez Gascueña, Dimitrios Latousakis, Thomas Hicks, Samuel Walpole, Paulina A. Urbanowicz, Didier Ndeh, Serena Monaco, Laura Sánchez Salom, Ryan Griffiths, Raven S. Reynolds, Anna Colvile, Daniel I. R. Spencer, Martin Walsh, Jesus Angulo, Nathalie Juge, "The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract", Plos Biology, 19 (2021), DOI: 10.1371/journal.pbio.3001498
- [Science Highlight] Diamond Light Source, "Human enzyme identified as potential key to treating lung and bladder cancer – increasing survival times" (2021)
- Francesca Quartieri, Marcella Nesi, Nilla R. Avanzi, Daniela Borghi, Elena Casale, Emiliana Corti, Ulisse Cucchi, Daniele Donati, Marina Fasolini, Eduard R. Felder, Arturo Galvani, Maria L. Giorgini, Antonio Lomolino, Maria Menichincheri, Christian Orrenius, Claudia Perrera, Stefania Re Depaolini, Federico Riccardi-Sirtori, Enea Salsi, Antonella Isacchi, Paola Gnocchi, "Identification of unprecedented ATP-competitive choline kinase inhibitors", Bioorganic & Medicinal Chemistry Letters, 51 (2021), DOI: 10.1016/j.bmcl.2021.128310
- Kuan-Ying A. Huang, Daming Zhou, Tiong Kit Tan, Charles Chen, Helen M. E. Duyvesteyn, Yuguang Zhao, Helen M. Ginn, Ling Qin, Pramila Rijal, Lisa Schimanski, Robert Donat, Adam Harding, Javier Gilbert-Jaramillo, William James, Julia A. Tree, Karen Buttigieg, Miles Carroll, Sue Charlton, Chia-En Lien, Meei-Yun Lin, Cheng-Pin Chen, Shu-Hsing Cheng, Xiaorui Chen, Tzou-Yien Lin, Elizabeth E. Fry, Jingshan Ren, Che Ma, Alain R. Townsend, David I. Stuart, "Structures and therapeutic potential of anti-RBD human monoclonal antibodies against SARS-CoV-2", Theranostics (2021), DOI: 10.7150/thno.65563
- Adam R. Bentham, Yohann Petit-Houdenot, Joe Win, Izumi Chuma, Ryohei Terauchi, Mark J. Banfield, Sophien Kamoun, Thorsten Langner, "A single amino acid polymorphism in a conserved effector of the multihost blast fungus pathogen expands host-target binding spectrum", Plos Pathogens, 17 (2021), DOI: 10.1371/journal.ppat.1009957
- [Thesis] Zoe Jane Rutter, "The importance of adaptor proteins and cell signalling in the control of peptidoglycan synthesis" (2021)
- Min Tan, Shijun Li, Franceline Juillard, Rute Chitas, Tania F. Custodio, Han Xu, Agnieszka Szymula, Qiming Sun, Bing Liu, Ángel L Álvarez, She Chen, Jing Huang, J. pedro Simas, Colin E. Mcvey, Kenneth m Kaye, "MLL1 is regulated by KSHV LANA and is important for virus latency", Nucleic Acids Research (2021), DOI: 10.1093/nar/gkab1094
- Sharan K. Bagal, Clare Gregson, Daniel H. O’ Donovan, Kurt G. Pike, Andrew Bloecher, Peter Barton, Alexandra Borodovsky, Erin Code, Shaun M. Fillery, Jessie Hao-Ru Hsu, Sameer P. Kawatkar, Chengzhi Li, David Longmire, Youfeng Nai, Samuel C. Nash, Andrew Pike, James Robinson, Jon A. Read, Phillip B. Rawlins, Minhui Shen, Jia Tang, Peng Wang, Haley Woods, Beth Williamson, "Diverse, potent, and efficacious inhibitors that target the EED subunit of the polycomb repressive complex 2 methyltransferase", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c01161
- Justin M. Bradley, Joshua Fair, Andrew M. Hemmings, Nick Le Brun, "Key carboxylate residues for iron transit through the prokaryotic ferritin SynFtn", Microbiology, 167 (2021), DOI: 10.1099/mic.0.001105
- Yu Nakashima, Lennart Brewitz, Anthony Tumber, Eidarus Salah, Christopher J. Schofield, "2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-26673-2
- Laurens H. Lindenburg, Teodors Pantelejevs, Fabrice Gielen, Pedro Zuazua-Villar, Maren Butz, Eric Rees, Clemens F. Kaminski, Jessica A. Downs, Marko Hyvonen, Florian Hollfelder, "Improved RAD51 binders through motif shuffling based on the modularity of BRC repeats", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2017708118
- Chang Liu, Daming Zhou, Rungtiwa Nutalai, Helen M. E. Duyvesteyn, Aekkachai Tuekprakhon, Helen M. Ginn, Wanwisa Dejnirattisai, Piyada Supasa, Alexander J. Mentzer, Beibei Wang, James Brett Case, Yuguang Zhao, Donal T. Skelly, Rita E. Chen, Sile Ann Johnson, Thomas G. Ritter, Chris Mason, Tariq Malik, Nigel Temperton, Neil G. Paterson, Mark A. Williams, David R. Hall, Daniel K. Clare, Andrew Howe, Philip J. R. Goulder, Elizabeth E. Fry, Michael S. Diamond, Juthathip Mongkolsapaya, Jingshan Ren, David I. Stuart, Gavin R. Screaton, "The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants", Cell Host & Microbe (2021), DOI: 10.1016/j.chom.2021.11.013
- Lara Sellés Vidal, James W. Murray, John T. Heap, "Versatile selective evolutionary pressure using synthetic defect in universal metabolism", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-27266-9
- Karen T. Elvers, Magdalena Lipka-Lloyd, Rebecca C. Trueman, Benjamin D. Bax, Youcef Mehellou, "Structures of the human SPAK and OSR1 conserved C-terminal (CCT) domains", Chembiochem (2021), DOI: 10.1002/cbic.202100441
- Burak V. Kabasakal, Charles A. R. Cotton, James W. Murray, "Crystal structure of the [2Fe–2S] protein I (Shethna protein I) from Azotobacter vinelandii", Acta Crystallographica Section F Structural Biology Communications, 77, 407 - 411 (2021), DOI: 10.1107/S2053230X21009936
- Mujtaba Hassan, Floriane Baussière, Samo Guzelj, Anders P. Sundin, Maria Håkansson, Rebeka Kovačič, Hakon Leffler, Tihomir Tomašič, Marko Anderluh, Žiga Jakopin, Ulf J. Nilsson, "Structure-guided design of D-galactal derivatives with high affinity and selectivity for the galectin-8 N-terminal domain", Acs Medicinal Chemistry Letters, 12, 1745 - 1752 (2021), DOI: 10.1021/acsmedchemlett.1c00371
- Alexander R. Nödling, Nicolò Santi, Raquel Castillo, Magdalena Lipka-Lloyd, Yi Jin, Louis C. Morrill, Katarzyna Świderek, Vicent Moliner, Louis Y. P. Luk, "The role of streptavidin and its variants in catalysis by biotinylated secondary amines", Organic & Biomolecular Chemistry, 19, 10424 - 10431 (2021), DOI: 10.1039/D1OB01947C
- Alexander Hempelmann, Laura Hartleb, Monique Van Straaten, Hamidreza Hashemi, Johan P. Zeelen, Kevin Bongers, F. Nina Papavasiliou, Markus Engstler, C. Erec Stebbins, Nicola G. Jones, "Nanobody-mediated macromolecular crowding induces membrane fission and remodeling in the African trypanosome", Cell Reports, 37 (2021), DOI: 10.1016/j.celrep.2021.109923
- Matthew G. Lloyd, Rosemary Huckvale, Kwai-Ming J. Cheung, Matthew J. Rodrigues, Gavin W. Collie, Olivier A. Pierrat, Mahad Gatti Iou, Michael Carter, Owen A. Davis, P. Craig Mcandrew, Emma Gunnell, Yann-Vai Le Bihan, Rachel Talbot, Alan T. Henley, Louise D. Johnson, Angela T. Hayes, Michael D. Bright, Florence I. Raynaud, Mirco Meniconi, Rosemary Burke, Rob L. M. Van Montfort, Olivia W. Rossanese, Benjamin R. Bellenie, Swen Hoelder, "Into deep water: optimizing BCL6 inhibitors by growing into a solvated pocket", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00946
- Radoslaw Nowak, Anthony Tumber, Eline Hendrix, Mohammad Salik Zeya Ansari, Manuela Sabatino, Lorenzo Antonini, Regina Andrijes, Eidarus Salah, Nicola Mautone, Francesca Romana Pellegrini, Klemensas Simelis, Akane Kawamura, Catrine Johansson, Daniela Passeri, Roberto Pellicciari, Alessia Ciogli, Donatella Del Bufalo, Rino Ragno, Mathew L. Coleman, Daniela Trisciuoglio, Antonello Mai, Udo Oppermann, Christopher J. Schofield, Dante Rotili, "First-in-class inhibitors of the ribosomal oxygenase MINA53", Journal Of Medicinal Chemistry, 1091 (2021), DOI: 10.1021/acs.jmedchem.1c00605
- Giusy Tassone, Marco Paolino, Cecilia Pozzi, Annalisa Reale, Laura Salvini, Gianluca Giorgi, Maurizio Orlandini, Federico Galvagni, Stefano Mangani, Xuchun Yang, Benedetta Carlotti, Fausto Ortica, Loredana Latterini, Massimo Olivucci, Andrea Cappelli, "Xanthopsin-like systems via site-specific click-functionalization of a retinoic acid binding protein", Chembiochem (2021), DOI: 10.1002/cbic.202100449
- Klara Markova, Antonin Kunka, Klaudia Chmelova, Martin Havlasek, Petra Babkova, Sérgio M. Marques, Michal Vasina, Joan Planas-Iglesias, Radka Chaloupkova, David Bednar, Zbynek Prokop, Jiri Damborsky, Martin Marek, "Computational enzyme stabilization can affect folding energy landscapes and lead to catalytically enhanced domain-swapped dimers", Acs Catalysis, 562, 12864 - 12885 (2021), DOI: 10.1021/acscatal.1c03343
- Peter Stockinger, Niels Borlinghaus, Mahima Sharma, Benjamin Aberle, Gideon Grogan, Jürgen Pleiss, Bettina M. Nestl, "Inverting the stereoselectivity of an NADH‐dependent imine‐reductase variant", Chemcatchem (2021), DOI: 10.1002/cctc.202101057
- Ana S. Luis, Chunsheng Jin, Gabriel Vasconcelos Pereira, Robert W. P. Glowacki, Sadie R. Gugel, Shaleni Singh, Dominic P. Byrne, Nicholas A. Pudlo, James A. London, Arnaud Basle, Mark Reihill, Stefan Oscarson, Patrick A. Eyers, Mirjam Czjzek, Gurvan Michel, Tristan Barbeyron, Edwin A. Yates, Gunnar C. Hansson, Niclas G. Karlsson, Alan Cartmell, Eric C. Martens, "A single sulfatase is required to access colonic mucin by a gut bacterium", Nature, 105 (2021), DOI: 10.1038/s41586-021-03967-5
- Itxaso Anso, Luis G. M. Basso, Lei Wang, Alberto Marina, Edgar D. Páez-Pérez, Christian Jäger, Floriane Gavotto, Montse Tersa, Sebastian Perrone, F.-Xabier Contreras, Jacques Prandi, Martine Gilleron, Carole L. Linster, Francisco Corzana, Todd L. Lowary, Beatriz Trastoy, Marcelo E. Guerin, "Molecular ruler mechanism and interfacial catalysis of the integral membrane acyltransferase PatA", Science Advances, 7 (2021), DOI: 10.1126/sciadv.abj4565
- [Thesis] Zacchaeus Newland-Smith, "Investigating the mechanism through which amino acids activate a conserved serine/threonine protein kinase in Actinobacteria" (2021)
- Yahui Yan, Heather P. Harding, David Ron, "Higher-order phosphatase–substrate contacts terminate the integrated stress response", Nature Structural & Molecular Biology, 28, 835 - 846 (2021), DOI: 10.1038/s41594-021-00666-7
- Paul R. Elliott, Derek Leske, Jane Wagstaff, Lisa Schlicher, Georgina Berridge, Sarah Maslen, Frederik Timmermann, Biao Ma, Roman Fischer, Stefan M. V. Freund, David Komander, Mads Gyrd-Hansen, "Regulation of CYLD activity and specificity by phosphorylation and ubiquitin-binding CAP-Gly domains", Cell Reports, 37 (2021), DOI: 10.1016/j.celrep.2021.109777
- Trishnamoni Gautom, Dharmendra Dheeman, Colin Levy, Thomas Butterfield, Guadalupe Alvarez Gonzalez, Philip Le Roy, Lewis Caiger, Karl Fisher, Linus Johannissen, Neil Dixon, "Structural basis of terephthalate recognition by solute binding protein TphC", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-26508-0
- Monisha Pathania, Tommaso Tosi, Charlotte Millership, Fumiya Hoshiga, Rhodri M.l. Morgan, Paul Freemont, Angelika Gründling, "Structural basis for the inhibition of the Bacillus subtilis c-di-AMP cyclase CdaA by the phosphoglucomutase GlmM", Journal Of Biological Chemistry, 198 (2021), DOI: 10.1016/j.jbc.2021.101317
- William Mccoull, Scott Boyd, Martin R. Brown, Muireann Coen, Olga Collingwood, Nichola L. Davies, Ann Doherty, Gary Fairley, Kristin Goldberg, Elizabeth Hardaker, Guang He, Edward J. Hennessy, Philip Hopcroft, George Hodgson, Anne Jackson, Xiefeng Jiang, Ankur Karmokar, Anne-Laure Lainé, Nicola Lindsay, Yumeng Mao, Roshini Markandu, Lindsay Mcmurray, Neville Mclean, Lorraine Mooney, Helen Musgrove, J. Willem M. Nissink, Alexander Pflug, Venkatesh Pilla Reddy, Philip B. Rawlins, Emma Rivers, Marianne Schimpl, Graham F. Smith, Sharon Tentarelli, Jon Travers, Robert I. Troup, Josephine Walton, Cheng Wang, Stephen Wilkinson, Beth Williamson, Jon Winter-Holt, Dejian Yang, Yuting Zheng, Qianxiu Zhu, Paul D. Smith, "Optimization of an imidazo[1,2-a]pyridine series to afford highly selective type i1/2 dual Mer/Axl kinase inhibitors with in vivo efficacy", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00920
- Ivan Rosa E Silva, Lucia Binó, Christopher M. Johnson, Trevor J. Rutherford, David Neuhaus, Antonina Andreeva, Lukáš Čajánek, Mark Van Breugel, "Molecular mechanisms underlying the role of the centriolar CEP164-TTBK2 complex in ciliopathies", Structure, 68 (2021), DOI: 10.1016/j.str.2021.08.007
- Gideon J. Davies, Rhianna J. Rowland, Yurong Chen, Imogen Breen, Liang Wu, Wendy A. Offen, Thomas Beenakker, Qin Su, Adrianus M. C. H. Van Den Nieuwendijk, Johannes M. F. G. Aerts, Marta Artola, Herman S. Overkleeft, "Design, synthesis and structural analysis of glucocerebrosidase imaging agents", Chemistry – A European Journal (2021), DOI: 10.1002/chem.202102359
- David J. Fallon, Stephanie Lehmann, Chun‐wa Chung, Alex Phillipou, Christian Eberl, Ken G. M. Fantom, Francesca Zappacosta, Vipulkumar K. Patel, Marcus Bantscheff, Christopher J. Schofield, Nicholas C. O. Tomkinson, Jacob T. Bush, "One-step synthesis of photoaffinity probes for live-cell MS-based proteomics", Chemistry – A European Journal, 71 (2021), DOI: 10.1002/chem.202102036
- Erika Erickson, Thomas J. Shakespeare, Felicia Bratti, Bonnie L. Buss, Rosie Graham, Mckenzie A. Hawkins, Gerhard König, William E. Michener, Joel Miscall, Kelsey J. Ramirez, Nicholas A. Rorrer, Michael Zahn, Andrew R. Pickford, John E. Mcgeehan, Gregg Beckham, "Comparative performance of PETase as a function of reaction conditions, substrate properties, and product accumulation", Chemsuschem (2021), DOI: 10.1002/cssc.202101932
- Syed Arif Abdul Rehman, Lee A. Armstrong, Sven M. Lange, Yosua Adi Kristariyanto, Tobias W. Gräwert, Axel Knebel, Dmitri I. Svergun, Yogesh Kulathu, "Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2", Molecular Cell, 63 (2021), DOI: 10.1016/j.molcel.2021.08.024
- Subhadra Dalwani, Outi Lampela, Pierre Leprovost, Werner Schmitz, André H. Juffer, Rik K. Wierenga, Rajaram Venkatesan, "Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis β-oxidation trifunctional enzyme", Journal Of Structural Biology, 213 (2021), DOI: 10.1016/j.jsb.2021.107776
- Jeffrey W. Johannes, Amber Balazs, Derek Barratt, Michal Bista, Matthew D. Chuba, Sabina Cosulich, Susan E. Critchlow, Sébastien L. Degorce, Paolo Di Fruscia, Scott D. Edmondson, Kevin Embrey, Stephen Fawell, Avipsa Ghosh, Sonja J. Gill, Anders Gunnarsson, Sudhir M. Hande, Tom D. Heightman, Paul Hemsley, Giuditta Illuzzi, Jordan Lane, Carrie Larner, Elisabetta Leo, Lina Liu, Andrew Madin, Scott Martin, Lisa Mcwilliams, Mark J. O'Connor, Jonathan P. Orme, Fiona Pachl, Martin J. Packer, Xiaohui Pei, Andrew Pike, Marianne Schimpl, Hongyao She, Anna D. Staniszewska, Verity Talbot, Elizabeth Underwood, Jeffrey G. Varnes, Lin Xue, Tieguang Yao, Ke Zhang, Andrew X. Zhang, Xiaolan Zheng, "Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1–DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c01012
- Jiandong Huo, Halina Mikolajek, Audrey Le Bas, Jordan J. Clark, Parul Sharma, Anja Kipar, Joshua Dormon, Chelsea Norman, Miriam Weckener, Daniel K. Clare, Peter J. Harrison, Julia A. Tree, Karen R. Buttigieg, Francisco J. Salguero, Robert Watson, Daniel Knott, Oliver Carnell, Didier Ngabo, Michael J. Elmore, Susan Fotheringham, Adam Harding, Lucile Moynie, Philip N. Ward, Maud Dumoux, Tessa Prince, Yper Hall, Julian A. Hiscox, Andrew Owen, William James, Miles W. Carroll, James P. Stewart, James Naismith, Raymond Owens, "A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-25480-z
- Sergio G. Bartual, Wenfan Wei, Yao Zhou, Veronica M. Pravata, Wenxia Fang, Kaizhou Yan, Andrew T. Ferenbach, Deborah E. A. Lockhart, Daniel Van Aalten, "The citron homology domain as a scaffold for Rho1 signaling", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2110298118
- Laura Rotilio, Alexander Swoboda, Katharina Ebner, Claudia Rinnofner, Anton Glieder, Wolfgang Kroutil, Andrea Mattevi, "Structural and biochemical studies enlighten the unspecific peroxygenase from hypoxylon sp. EC38 as an efficient oxidative biocatalyst", Acs Catalysis (2021), DOI: 10.1021/acscatal.1c03065
- Annica Saaret, Benoît Villiers, François Stricher, Macha Anissimova, Mélodie Cadillon, Reynard Spiess, Sam Hay, David Leys, "Directed evolution of prenylated FMN-dependent Fdc supports efficient in vivo isobutene production", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-25598-0
- Matthew A. Cottee, Sean L. Beckwith, Suzanne C. Letham, Sarah J. Kim, George R. Young, Jonathan P. Stoye, David J. Garfinkel, Ian A. Taylor, "Structure of a Ty1 restriction factor reveals the molecular basis of transposition copy number control", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-25849-0
- Alex Macpherson, James R. Birtley, Robert J. Broadbridge, Kevin Brady, Monika-Sarah E. D. Schulze, Yalan Tang, Callum Joyce, Kenneth Saunders, Gregory Bogle, John Horton, Sebastian Kelm, Richard D. Taylor, Richard J. Franklin, Matthew D. Selby, Maisem Laabei, Toska Wonfor, Adam Hold, Phil Stanley, Douangsone Vadysirisack, Jiye Shi, Jean Van Den Elsen, Alastair D. G. Lawson, "The chemical synthesis of knob domain antibody fragments", Acs Chemical Biology, 16, 1757 - 1769 (2021), DOI: 10.1021/acschembio.1c00472
- M. Dominic Ryan, Alastair L. Parkes, David Corbett, Anthony P. Dickie, Michelle Southey, Ole A. Andersen, Daniel B. Stein, Olivier R. Barbeau, Angelo Sanzone, Pia Thommes, John Barker, Ricky Cain, Christel Compper, Magali Dejob, Alain Dorali, Donnya Etheridge, Sian Evans, Adele Faulkner, Elise Gadouleau, Timothy Gorman, Denes Haase, Maisie Holbrow-Wilshaw, Thomas Krulle, Xianfu Li, Christopher Lumley, Barbara Mertins, Spencer Napier, Rajesh Odedra, Kostas Papadopoulos, Vasileios Roumpelakis, Kate Spear, Emily Trimby, Jennifer Williams, Michael Zahn, Anthony D. Keefe, Ying Zhang, Holly T. Soutter, Paolo A. Centrella, Matthew A. Clark, John W. Cuozzo, Christoph E. Dumelin, Boer Deng, Avery Hunt, Eric A. Sigel, Dawn M. Troast, Boudewijn L. M. Dejonge, "Discovery of novel UDP-N-acetylglucosamine acyltransferase (LpxA) inhibitors with activity against pseudomonas aeruginosa", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00888
- Kenneth Down, Augustin Amour, Niall A. Anderson, Nick Barton, Sebastien Campos, Edward P. Cannons, Cole Clissold, Maire A. Convery, John J. Coward, Kevin Doyle, Birgit Duempelfeld, Christopher D. Edwards, Michael D. Goldsmith, Jana Krause, David N. Mallett, Grant A. Mcgonagle, Vipulkumar K. Patel, James Rowedder, Paul Rowland, Andrew Sharpe, Srividya Sriskantharajah, Daniel A. Thomas, Douglas W. Thomson, Sorif Uddin, J. Nicole Hamblin, Edith M. Hessel, "Discovery of GSK251: A highly potent, highly selective, orally bioavailable inhibitor of PI3KΔ with a novel binding mode", Journal Of Medicinal Chemistry, 64, 13780 - 13792 (2021), DOI: 10.1021/acs.jmedchem.1c01102
- Bram Mylemans, Xiao Yin Lee, Ina Laier, Christine Helsen, Arnout R. D. Voet, "Structure and stability of the designer protein WRAP-T and its permutants", Scientific Reports, 11 (2021), DOI: 10.1038/s41598-021-98391-0
- [Science Highlight] Diamond Light Source, "Making molecular movies drop by drop" (2021)
- Patrick Rabe, Jos J. A. G. Kamps, Kyle D. Sutherlin, James D. S. Linyard, Pierre Aller, Cindy C. Pham, Mikako Makita, Ian Clifton, Michael A. Mcdonough, Thomas M. Leissing, Denis Shutin, Pauline A. Lang, Agata Butryn, Jurgen Brem, Sheraz Gul, Franklin D. Fuller, In-Sik Kim, Mun Hon Cheah, Thomas Fransson, Asmit Bhowmick, Iris D. Young, Lee O'Riordan, Aaron S. Brewster, Ilaria Pettinati, Margaret Doyle, Yasumasa Joti, Shigeki Owada, Kensuke Tono, Alexander Batyuk, Mark S. Hunter, Roberto Alonso-Mori, Uwe Bergmann, Robin L. Owen, Nicholas K. Sauter, Timothy D. W. Claridge, Carol V. Robinson, Vittal K. Yachandra, Junko Yano, Jan F. Kern, Allen M. Orville, Christopher J. Schofield, "X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis", Science Advances, 7 (2021), DOI: 10.1126/sciadv.abh0250
- Claudine Bisson, Robert C. Salmon, Laura West, John B. Rafferty, Andrew Hitchcock, Gavin H. Thomas, David J. Kelly, "The structural basis for high‐affinity uptake of lignin‐derived aromatic compounds by proteobacterial TRAP transporters", The Febs Journal (2021), DOI: 10.1111/febs.16156
- Simone Antonio De Rose, Tom Kuprat, Michail N. Isupov, Andreas Reinhardt, Peter Schönheit, Jennifer A. Littlechild, "Biochemical and structural characterisation of a novel d-lyxose isomerase from the hyperthermophilic archaeon thermofilum sp.", Frontiers In Bioengineering And Biotechnology, 9 (2021), DOI: 10.3389/fbioe.2021.711487
- Philip Hinchliffe, Diego M. Moreno, Maria-Agustina Rossi, Maria F. Mojica, Veronica Martinez, Valentina Villamil, Brad Spellberg, George L. Drusano, Claudia Banchio, Graciela Mahler, Robert A. Bonomo, Alejandro J. Vila, James Spencer, "2-mercaptomethyl thiazolidines (MMTZs) inhibit all metallo-β-lactamase classes by maintaining a conserved binding mode", Acs Infectious Diseases (2021), DOI: 10.1021/acsinfecdis.1c00194
- Stephen A. Marshall, Karl A. P. Payne, Karl Fisher, Gabriel R. Titchiner, Colin Levy, Sam Hay, David Leys, "UbiD domain dynamics underpins aromatic decarboxylation", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-25278-z
- Marion Schuller, Rachel E. Butler, Antonio Ariza, Callum Tromans-Coia, Gytis Jankevicius, Tim D. W. Claridge, Sharon L. Kendall, Shan Goh, Graham R. Stewart, Ivan Ahel, "Molecular basis for DarT ADP-ribosylation of a DNA base", Nature, 58 (2021), DOI: 10.1038/s41586-021-03825-4
- Adam S. B. Jalal, Ngat T. Tran, Clare E. M. Stevenson, Afroze Chimthanawala, Anjana Badrinarayanan, David M. Lawson, Tung B. K. Le, "A CTP-dependent gating mechanism enables ParB spreading on DNA", Elife, 10 (2021), DOI: 10.7554/eLife.69676
- J. Brahmi, S. Nasri, C. Briki, M. Guergueb, S. Najmudin, K. Aouadi, M. R. Sanderson, M. Winter, D. Cruickshank, H. Nasri, "X-ray molecular structure characterization of a hexamethylenetetramine zinc(II) porphyrin complex, catalytic degradation of toluidine blue dye, experimental and statistical studies of adsorption isotherms", Journal Of Molecular Liquids, 24 (2021), DOI: 10.1016/j.molliq.2021.117394
- Yuliana Yosaatmadja, Hannah T. Baddock, Joseph A. Newman, Marcin Bielinski, Angeline E. Gavard, Shubhashish M. M. Mukhopadhyay, Adam a. Dannerfjord, Christopher J. Schofield, Peter j. Mchugh, Opher Gileadi, "Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition", Nucleic Acids Research, 44 (2021), DOI: 10.1093/nar/gkab693
- Alexandra V. Parker, Daniel Mann, Svetomir B. Tzokov, Ling C. Hwang, Julien R. C. Bergeron, "The structure of the bacterial DNA segregation ATPase filament reveals the conformational plasticity of ParA upon DNA binding", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-25429-2
- Gabriele Marciano, Midori Ishii, Olga O. Nerusheva, Bungo Akiyoshi, "Kinetoplastid kinetochore proteins KKT2 and KKT3 have unique centromere localization domains", Journal Of Cell Biology, 220 (2021), DOI: 10.1083/jcb.202101022
- Carmen Fernandez-Rodriguez, Iker Oyenarte, Carolina Conter, Irene Gonzalez-Recio, Reyes Núñez-Franco, Claudia Gil-Pitarch, Iban Quintana, Gonzalo Jiménez-Osés, Paola Dominici, Maria Luz Martinez-Chantar, Alessandra Astegno, Luis Alfonso Martinez-Cruz, "Structural insight into the unique conformation of cystathionine β-synthase from Toxoplasma gondii", Computational And Structural Biotechnology Journal, 19, 3542 - 3555 (2021), DOI: 10.1016/j.csbj.2021.05.052
- Silvia Ciambellotti, Alessandro Pratesi, Giusy Tassone, Paola Turano, Stefano Mangani, Cecilia Pozzi, "Iron binding in the ferroxidase site of human mitochondrial ferritin", Chemistry – A European Journal (2021), DOI: 10.1002/chem.202102270
- James M. Dunce, Lucy J. Salmon, Owen R. Davies, "Structural basis of meiotic chromosome synaptic elongation through hierarchical fibrous assembly of SYCE2-TEX12", Nature Structural & Molecular Biology, 7 (2021), DOI: 10.1038/s41594-021-00636-z
- Emil Johansson, Rémi Caraballo, Daniel L. Hurdiss, Nitesh Mistry, C. David Andersson, Rebecca F. Thompson, Neil A. Ranson, Georg Zocher, Thilo Stehle, Niklas Arnberg, Mikael Elofsson, "Exploring the effect of structure-based scaffold hopping on the inhibition of coxsackievirus A24v transduction by pentavalent N-acetylneuraminic acid conjugates", International Journal Of Molecular Sciences, 22 (2021), DOI: 10.3390/ijms22168418
- [Thesis] Chih-Hung Wu, "Structural and functional characterisation of the bacillus subtilis uridylyltransferase YngB" (2021), DOI: 10.25560/91986
- Erik I. Hallin, Clive R. Bramham, Petri Kursula, "Structural properties and peptide ligand binding of the capsid homology domains of human Arc", Biochemistry And Biophysics Reports, 26 (2021), DOI: 10.1016/j.bbrep.2021.100975
- Benjamin J. Eduful, Sean N. O'Byrne, Louisa Temme, Christopher R. M. Asquith, Yi Liang, Alfredo Picado, Joseph R. Pilotte, Mohammad Anwar Hossain, Carrow I. Wells, William J. Zuercher, Carolina M. C. Catta-Preta, Priscila Zonzini Ramos, André De S. Santiago, Rafael M. Counago, Christopher G. Langendorf, Kévin Nay, Jonathan S. Oakhill, Thomas L. Pulliam, Chenchu Lin, Dominik Awad, Timothy M. Willson, Daniel E. Frigo, John W. Scott, David H. Drewry, "Hinge binder scaffold hopping identifies potent calcium/calmodulin-dependent protein kinase kinase 2 (CAMKK2) inhibitor chemotypes", Journal Of Medicinal Chemistry, 8 (2021), DOI: 10.1021/acs.jmedchem.0c02274
- Aleksandra Szykowska, Yu Chen, Thomas B. Smith, Charlotta Preger, Jingjie Yang, Dongming Qian, Shubhashish M. Mukhopadhyay, Edvard Wigren, Stephen J. Neame, Susanne Gräslund, Helena Persson, Peter J. Atkinson, Elena Di Daniel, Emma Mead, John Wang, John B. Davis, Nicola A. Burgess-Brown, Alex N. Bullock, "Selection and structural characterization of anti-TREM2 scFvs that reduce levels of shed ectodomain", Structure, 62 (2021), DOI: 10.1016/j.str.2021.06.010
- [Diamond Annual Review Highlight] Christopher H. Douse, "How we HUSH jumping genes and viruses" (2021)
- [Diamond Annual Review Highlight] John Mcgeehan, Rosie Graham, "Engineering enzyme cocktails to break down single-use plastics" (2021)
- [Diamond Annual Review Highlight] Jingshan Ren, David I. Stuart, "Mapping antibody recognition of SARS-CoV-2 spike protein" (2021)
- Olivier E. Nonga, Darja Lavogina, Erki Enkvist, Katrin Kestav, Apirat Chaikuad, Sarah E. Dixon-Clarke, Alex N. Bullock, Sergei Kopanchuk, Taavi Ivan, Ramesh Ekambaram, Kaido Viht, Stefan Knapp, Asko Uri, "Crystal structure-guided design of bisubstrate inhibitors and photoluminescent probes for protein kinases of the PIM family", Molecules, 26 (2021), DOI: 10.3390/molecules26144353
- Aleksandra Bialas, Thorsten Langner, Adeline Harant, Mauricio P. Contreras, Clare E. M. Stevenson, David M. Lawson, Jan Sklenar, Ronny Kellner, Matthew J Moscou, Ryohei Terauchi, Mark J. Banfield, Sophien Kamoun, "Two NLR immune receptors acquired high-affinity binding to a fungal effector through convergent evolution of their integrated domain", Elife, 10 (2021), DOI: 10.7554/eLife.66961
- Yuguang Zhao, Fredrik Svensson, David Steadman, Sarah Frew, Amy Monaghan, Magda Bictash, Tiago Moreira, Rod Chalk, Weixian Lu, Paul V. Fish, E. Yvonne Jones, "Structural insights into notum covalent inhibition", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00701
- Francesco Rianjongdee, Stephen J. Atkinson, Chun-Wa Chung, Paola Grandi, James R. J. Gray, Laura J. Kaushansky, Patricia Medeiros, Cassie Messenger, Alex Phillipou, Alex Preston, Rab K. Prinjha, Inmaculada Rioja, Alexander L. Satz, Simon Taylor, Ian D. Wall, Robert J. Watson, Gang Yao, Emmanuel H. Demont, "Discovery of a highly selective BET BD2 inhibitor from a DNA-encoded library technology screening hit", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00412
- Lee A. Harrison, Stephen J. Atkinson, Anna Bassil, Chun-Wa Chung, Paola Grandi, James R. J. Gray, Etienne Levernier, Antonia Lewis, David Lugo, Cassie Messenger, Anne-Marie Michon, Darren J. Mitchell, Alex Preston, Rab K. Prinjha, Inmaculada Rioja, Jonathan T. Seal, Simon Taylor, Ian D. Wall, Robert J. Watson, James M. Woolven, Emmanuel H. Demont, "Identification of a series of n-methylpyridine-2-carboxamides as potent and selective inhibitors of the second bromodomain (BD2) of the bromo and extra terminal domain (BET) proteins", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.0c02155
- Jessie Branch, Badri S. Rajagopal, Alessandro Paradisi, Nick Yates, Peter J Lindley, Jake Smith, Kristian Hollingsworth, Bruce Turnbull, Bernard Henrissat, Alison Parkin, Alan Berry, Glyn R. Hemsworth, "C-type cytochrome-initiated reduction of bacterial lytic polysaccharide monooxygenases", Biochemical Journal (2021), DOI: 10.1042/BCJ20210376
- Stephen Man, James E. Redman, Deborah L. Cross, David K. Cole, Ilona Can, Bethan Davies, Shaikh Shimaz Hashimdeen, Reiss Reid, Sian Llewellyn-Lacey, Kelly L. Miners, Kristin Ladell, Anya Lissina, Paul E. Brown, Linda Wooldridge, David A. Price, Pierre J. Rizkallah, "Synthetic peptides with inadvertent chemical modifications can activate potentially autoreactive T cells", The Journal Of Immunology (2021), DOI: 10.4049/jimmunol.2000756
- Matthieu R. Zeronian, Oleg Klykov, Júlia Portell I De Montserrat, Maria J. Konijnenberg, Anamika Gaur, Richard A. Scheltema, Bert Janssen, "Notch–Jagged signaling complex defined by an interaction mosaic", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2102502118
- Ilona Rissanen, Stefanie A. Krumm, Robert Stass, Annalis Whitaker, James E. Voss, Emily A. Bruce, Sylvia Rothenberger, Stefan Kunz, Dennis R. Burton, Juha T. Huiskonen, Jason W. Botten, Thomas A. Bowden, Katie J. Doores, "Structural basis for a neutralizing antibody response elicited by a recombinant hantaan virus Gn immunogen", Mbio, 146 (2021), DOI: 10.1128/mBio.02531-20
- Gustavo F. Mercaldi, Amanda G. Eufrásio, Americo T. Ranzani, Jessica Do Nascimento Faria, Sabrina G. R. Mota, Michelle Fagundes, Marjorie Bruder, Artur Cordeiro, "Trypanosoma cruzi malic enzyme is the target for sulfonamide hits from the GSK Chagas Box", Acs Infectious Diseases (2021), DOI: 10.1021/acsinfecdis.1c00231
- Stelios Chrysostomou, Rajat Roy, Filippo Prischi, Lucksamon Thamlikitkul, Kathryn L. Chapman, Uwais Mufti, Robert Peach, Laifeng Ding, David Hancock, Christopher Moore, Miriam Molina-Arcas, Francesco Mauri, David J. Pinato, Joel M. Abrahams, Silvia Ottaviani, Leandro Castellano, Georgios Giamas, Jennifer Pascoe, Devmini Moonamale, Sarah Pirrie, Claire Gaunt, Lucinda Billingham, Neil M. Steven, Michael Cullen, David Hrouda, Mathias Winkler, John Post, Philip Cohen, Seth J. Salpeter, Vered Bar, Adi Zundelevich, Shay Golan, Dan Leibovici, Romain Lara, David R. Klug, Sophia N. Yaliraki, Mauricio Barahona, Yulan Wang, Julian Downward, J. Mark Skehel, Maruf M. U. Ali, Michael J. Seckl, Olivier E. Pardo, "Repurposed floxacins targeting RSK4 prevent chemoresistance and metastasis in lung and bladder cancer", Science Translational Medicine, 13 (2021), DOI: 10.1126/scitranslmed.aba4627
- [Diamond Annual Review Highlight] Thomas Clarke, "Biological wires for plugging cells into the environment" (2021)
- Elisabetta Armani, Andrea Rizzi, Carmelida Capaldi, Renato De Fanti, Maurizio Delcanale, Gino Villetti, Gessica Marchini, Anna Rita Pisano, Vanessa Pitozzi, Maria Gloria Pittelli, Marcello Trevisani, Michela Salvadori, Valentina Cenacchi, Paola Puccini, Francesco Amadei, Alice Pappani, Maurizio Civelli, Riccardo Patacchini, Charles A. G. Baker-Glenn, Hervé Van De Poël, Wesley P. Blackaby, Kevin Nash, Gabriele Amari, "Discovery of M3 antagonist-PDE4 inhibitor dual pharmacology molecules for the treatment of chronic obstructive pulmonary disease", Journal Of Medicinal Chemistry, 64, 9100 - 9119 (2021), DOI: 10.1021/acs.jmedchem.1c00204
- Johannes Gregor Matthias Rack, Qiang Liu, Valentina Zorzini, Jim Voorneveld, Antonio Ariza, Kourosh Honarmand Ebrahimi, Julia M. Reber, Sarah C. Krassnig, Dragana Ahel, Gijsbert A. Van Der Marel, Aswin Mangerich, James S. O. Mccullagh, Dmitri V. Filippov, Ivan Ahel, "Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-24723-3
- Hector Newman, Alen Krajnc, Domenico Bellini, Charles J. Eyermann, Grant A. Boyle, Neil Paterson, Katherine E. Mcauley, Robert Lesniak, Mukesh Gangar, Frank Von Delft, Jurgen Brem, Kelly Chibale, Christopher J. Schofield, Christopher G. Dowson, "High-throughput crystallography reveals boron-containing inhibitors of a penicillin-binding protein with di- and tricovalent binding modes", Journal Of Medicinal Chemistry, 64 (2021), DOI: 10.1021/acs.jmedchem.1c00717
- John Liddle, Andrew C. Pearce, Christopher Arico-Muendel, Svetlana Belyanskaya, Andrew Brewster, Murray Brown, Chun-Wa Chung, Alexis Denis, Nerina Dodic, Anthony Dossang, Peter Eddershaw, Diana Klimaszewska, Imran Haq, Duncan S. Holmes, Alistair Jagger, Toral Jakhria, Emilie Jigorel, Ken Lind, Jeff Messer, Margaret Neu, Allison Olszewski, Riccardo Ronzoni, James Rowedder, Martin Rüdiger, Steve Skinner, Kathrine J. Smith, Lionel Trottet, Iain Uings, Zhengrong Zhu, James A. Irving, David A. Lomas, "The development of highly potent and selective small molecule correctors of Z α1-antitrypsin misfolding", Bioorganic & Medicinal Chemistry Letters, 41 (2021), DOI: 10.1016/j.bmcl.2021.127973
- Martina Wirth, Stephane Mouilleron, Wenxin Zhang, Eva Sjøttem, Yakubu Princely Abudu, Ashish Jain, Hallvard Lauritz Olsvik, Jack-Ansgar Bruun, Minoo Razi, Harold B. J. Jefferies, Rebecca Lee, Dhira Joshi, Nicola O'Reilly, Terje Johansen, Sharon A. Tooze, "Phosphorylation of the LIR domain of SCOC modulates ATG8 binding affinity and specificity", Journal Of Molecular Biology, 433 (2021), DOI: 10.1016/j.jmb.2021.166987
- Peter J. Cossar, Madita Wolter, Lars Van Dijck, Dario Valenti, Laura M. Levy, Christian Ottmann, Luc Brunsveld, "Reversible covalent imine-tethering for selective stabilization of 14-3-3 hub protein interactions", Journal Of The American Chemical Society, 143, 8454 - 8464 (2021), DOI: 10.1021/jacs.1c03035
- Madita Wolter, Dario Valenti, Peter J. Cossar, Stanimira Hristeva, Laura M. Levy, Thorsten Genski, Torsten Hoffmann, Luc Brunsveld, Dimitrios Tzalis, Christian Ottmann, "An exploration of chemical properties required for cooperative stabilization of the 14-3-3 interaction with NF-κB—utilizing a reversible covalent tethering approach", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00401
- David Lee Walmsley, James B. Murray, Pawel Dokurno, Andrew J. Massey, Karen Benwell, Andrea Fiumana, Nicolas Foloppe, Stuart Ray, Julia Smith, Allan E. Surgenor, Thomas Edmonds, Didier Demarles, Mike Burbridge, Francisco Cruzalegui, Andras Kotschy, Roderick E. Hubbard, "Fragment-derived selective inhibitors of dual-specificity kinases DYRK1A and DYRK1B", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00024
- Pooja Gupta, Sherine E. Thomas, Shaymaa A. Zaidan, Maria A. Pasillas, James Cory-Wright, Víctor Sebastián-Pérez, Ailidh Burgess, Emma Cattermole, Clio Meghir, Chris Abell, Anthony G. Coyne, William R. Jacobs, Tom L. Blundell, Sangeeta Tiwari, Vitor Mendes, "A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis", Computational And Structural Biotechnology Journal, 19, 3491 - 3506 (2021), DOI: 10.1016/j.csbj.2021.06.006
- Douglas S. Williamson, Garrick P. Smith, Gitte K. Mikkelsen, Thomas Jensen, Pamela Acheson-Dossang, Lassina Badolo, Simon T. Bedford, Victoria Chell, I-Jen Chen, Pawel Dokurno, Morten Hentzer, Stephanie Newland, Stuart C. Ray, Terry Shaw, Allan E. Surgenor, Lindsey Terry, Yikang Wang, Kenneth V. Christensen, "Design and synthesis of pyrrolo[2,3-d]pyrimidine-derived leucine-rich repeat kinase 2 (LRRK2) inhibitors using a checkpoint kinase 1 (CHK1)-derived crystallographic surrogate", Journal Of Medicinal Chemistry, 56 (2021), DOI: 10.1021/acs.jmedchem.1c00720
- Mimmu K. Hiltunen, Hannes M. Beyer, Hideo Iwai, "Mini-intein structures from extremophiles suggest a strategy for finding novel robust inteins", Microorganisms, 9 (2021), DOI: 10.3390/microorganisms9061226
- Chang Liu, Helen M. Ginn, Wanwisa Dejnirattisai, Piyada Supasa, Beibei Wang, Aekkachai Tuekprakhon, Rungtiwa Nutalai, Daming Zhou, Alexander J. Mentzer, Yuguang Zhao, Helen M. E. Duyvesteyn, César López-Camacho, Jose Slon-Campos, Thomas Walter, Donal Skelly, Sile Ann Johnson, Thomas G. Ritter, Chris Mason, Sue Ann Costa Clemens, Felipe Gomes Naveca, Valdinete Nascimento, Fernanda Nascimento, Cristiano Fernandes Da Costa, Paola Cristina Resende, Alex Pauvolid-Correa, Marilda M. Siqueira, Christina Dold, Nigel Temperton, Tao Dong, Andrew J. Pollard, Julian C. Knight, Derrick Crook, Teresa Lambe, Elizabeth Clutterbuck, Sagida Bibi, Amy Flaxman, Mustapha Bittaye, Sandra Belij-Rammerstorfer, Sarah C. Gilbert, Tariq Malik, Miles W. Carroll, Paul Klenerman, Eleanor Barnes, Susanna J. Dunachie, Vicky Baillie, Natali Serafin, Zanele Ditse, Kelly Da Silva, Neil G. Paterson, Mark A. Williams, David R. Hall, Shabir Madhi, Marta C. Nunes, Philip Goulder, Elizabeth E. Fry, Juthathip Mongkolsapaya, Jingshan Ren, David I. Stuart, Gavin R. Screaton, "Reduced neutralization of SARS-CoV-2 B.1.617 by vaccine and convalescent serum", Cell (2021), DOI: 10.1016/j.cell.2021.06.020
- Giusy Tassone, Giacomo Landi, Pasquale Linciano, Valeria Francesconi, Michele Tonelli, Lorenzo Tagliazucchi, Maria Paola Costi, Stefano Mangani, Cecilia Pozzi, "Evidence of pyrimethamine and cycloguanil analogues as dual inhibitors of Trypanosoma brucei pteridine reductase and dihydrofolate reductase", Pharmaceuticals, 14 (2021), DOI: 10.3390/ph14070636
- Adnan Ayna, Peter C. E. Moody, "Crystal structures of a dual coenzyme specific glyceraldehyde-3-phosphate dehydrogenase from the enteric pathogen Campylobacter jejuni", Journal Of Molecular Structure, 280 (2021), DOI: 10.1016/j.molstruc.2021.130820
- Fiona Whelan, Aleix Lafita, James Gilburt, Clement Degut, Samuel C. Griffiths, Huw Jenkins, Alexander N. St John, Emanuele Paci, James W. B. Moir, Michael J. Plevin, Christoph G. Baumann, Alex Bateman, Jennifer R. Potts, "Periscope Proteins are variable-length regulators of bacterial cell surface interactions", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2101349118
- Igor M. Ferreira, José Edwin N. Quesñay, Alliny C. S. Bastos, Camila T. Rodrigues, Melanie Vollmar, Tobias Krojer, Claire Strain-Damerell, Nicola A. Burgess-Brown, Frank Von Delft, Wyatt W. Yue, Sandra M G. Dias, Andre L. B. Ambrosio, "Structure and activation mechanism of the human liver-type glutaminase GLS2", Biochimie, 185, 96 - 104 (2021), DOI: 10.1016/j.biochi.2021.03.009
- Benny Danilo Belviso, Filippo Maria Perna, Benedetta Carrozzini, Massimo Trotta, Vito Capriati, Rocco Caliandro, "Introducing protein crystallization in hydrated deep eutectic solvents", Acs Sustainable Chemistry & Engineering (2021), DOI: 10.1021/acssuschemeng.1c01230
- Alexander E. S. Van Driessche, Nani Van Gerven, Rick R. M. Joosten, Wai Li Ling, Maria Bacia, Nico Sommerdijk, Mike Sleutel, "Nucleation of protein mesocrystals via oriented attachment", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-24171-z
- [Thesis] Hector Newman, "Biophysical and biochemical studies of penicillin binding proteins and novel PBP3 inhibitors" (2021)
- Mark D. Allen, Stefan M. V. Freund, Mark Bycroft, Giovanna Zinzalla, "SWI/SNF subunit BAF155 N-terminus structure informs the impact of cancer-associated mutations and reveals a potential drug binding site", Communications Biology, 4 (2021), DOI: 10.1038/s42003-021-02050-z
- Miriam Linnert, Claudia Fritz, Christian Jäger, Dagmar Schlenzig, Daniel Ramsbeck, Martin Kleinschmidt, Michael Wermann, Hans-Ulrich Demuth, Christoph Parthier, Stephan Schilling, "Structure and dynamics of Meprin β in complex with a hydroxamate-based inhibitor", International Journal Of Molecular Sciences, 22 (2021), DOI: 10.3390/ijms22115651
- Claire Raynaud, Devon Sheppard, Jamie-Lee Berry, Ishwori Gurung, Vladimir Pelicic, "PilB from Streptococcus sanguinis is a bimodular type IV pilin with a direct role in adhesion", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2102092118
- Palak Babbar, Mizuki Sato, Yogavel Manickam, Siddhartha Mishra, Karl Harlos, Swati Gupta, Suhel Parvez, Haruhisa Kikuchi, Amit Sharma, "Inhibition of Plasmodium falciparum Lysyl‐tRNA synthetase via a piperidine‐ring scaffold inspired Cladosporin analogues", Chembiochem (2021), DOI: 10.1002/cbic.202100212
- Ged Baltulionis, M. Blight, A. Robin, D. Charalampopoulos, K. A. Watson, "The role of propeptide-mediated autoinhibition and intermolecular chaperone in the maturation of cognate catalytic domain in leucine aminopeptidase", Journal Of Structural Biology, 41 (2021), DOI: 10.1016/j.jsb.2021.107741
- Alistair J. Scott, Ai Niitsu, Huong T. Kratochvil, Eric J. M. Lang, Jason T. Sengel, William M. Dawson, Kozhinjampara R. Mahendran, Marco Mravic, Andrew Thomson, R. Leo Brady, Lijun Liu, Adrian J. Mulholland, Hagan Bayley, William F. Degrado, Mark I. Wallace, Derek N. Woolfson, "Constructing ion channels from water-soluble α-helical barrels", Nature Chemistry, 537 (2021), DOI: 10.1038/s41557-021-00688-0
- Michael Winn, Michael Rowlinson, Fanghua Wang, Luis Bering, Daniel Francis, Colin Levy, Jason Micklefield, "Discovery, characterization and engineering of ligases for amide synthesis", Nature, 593, 391 - 398 (2021), DOI: 10.1038/s41586-021-03447-w
- Dayanand C. Kalyani, Tom Reichenbach, Markus M. Keskitalo, Julian Conrad, Henrik Aspeborg, Christina Divne, "Crystal structure of a homotrimeric verrucomicrobial exo-β-1,4-mannosidase active in the hindgut of the wood-feeding termite Reticulitermes flavipes", Journal Of Structural Biology: X, 22 (2021), DOI: 10.1016/j.yjsbx.2021.100048
- Csaba Weber, Melinda Sipos, Attila Paczal, Balazs Balint, Vilibald Kun, Nicolas Foloppe, Pawel Dokurno, Andrew J. Massey, David Lee Walmsley, Roderick E. Hubbard, James Murray, Karen Benwell, Thomas Edmonds, Didier Demarles, Alain Bruno, Mike Burbridge, Francisco Cruzalegui, Andras Kotschy, "Structure-guided discovery of potent and selective DYRK1A inhibitors", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.1c00023
- Erik I. Hallin, Sigurbjorn Markusson, Lev Böttger, Andrew E. Torda, Clive R. Bramham, Petri Kursula, "Crystal and solution structures reveal oligomerization of individual capsid homology domains of Drosophila Arc", Plos One, 16 (2021), DOI: 10.1371/journal.pone.0251459
- Shang-Te Danny Hsu, Yun-Tzai Cloud Lee, Kornelia M. Mikula, Sofia M. Backlund, Igor Tascon, Adrian Goldman, Hideo Iwai, "Tying up the loose ends: A mathematically knotted protein", Frontiers In Chemistry, 9 (2021), DOI: 10.3389/fchem.2021.663241
- Lennart Brewitz, Yu Nakashima, Anthony Tumber, Eidarus Salah, Christopher J. Schofield, "Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases", Journal Of Fluorine Chemistry, 30 (2021), DOI: 10.1016/j.jfluchem.2021.109804
- Joao Ramos, Valerie Laux, Michael Haertlein, Elisabetta Boeri Erba, Katherine E. Mcauley, V. Trevor Forsyth, Estelle Mossou, Sine Larsen, Annette E. Langkilde, "Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme", Iucrj, 8 (2021), DOI: 10.1107/S2052252521001299
- Claudia De Fusco, Marianne Schimpl, Ulf Börjesson, Tony Cheung, Iain Collie, Laura Evans, Priyanka Narasimhan, Christopher Stubbs, Mercedes Vazquez-Chantada, David J. Wagner, Michael Grondine, Matthew G. Sanders, Sharon Tentarelli, Elizabeth Underwood, Argyrides Argyrou, James M. Smith, James T. Lynch, Elisabetta Chiarparin, Graeme Robb, Sharan K. Bagal, James S. Scott, "Fragment-based design of a potent MAT2a inhibitor and in vivo evaluation in an MTAP null xenograft model", Journal Of Medicinal Chemistry, 64, 6814 - 6826 (2021), DOI: 10.1021/acs.jmedchem.1c00067
- William Michael Dawson, Freddie Jo Martin, Guto G. Rhys, Kathryn L. Shelley, R. Leo Brady, Derek Woolfson, "Coiled coils 9-to-5: Rational de novo design of alpha-helical barrels with tunable oligomeric states", Chemical Science (2021), DOI: 10.1039/D1SC00460C
- Guto G. Rhys, William M. Dawson, Joseph L. Beesley, Freddie J. O. Martin, R. Leo Brady, Andrew Thomson, Derek N. Woolfson, "How coiled-coil assemblies accommodate multiple aromatic residues", Biomacromolecules, 2 (2021), DOI: 10.1021/acs.biomac.1c00131
- Jessica A. Cross, Magda S. Chegkazi, Roberto Steiner, Derek N. Woolfson, Mark P. Dodding, "Fragment-linking peptide design yields a high-affinity ligand for microtubule-based transport", Cell Chemical Biology, 26 (2021), DOI: 10.1016/j.chembiol.2021.03.010
- Amelia Brasnett, Inga Pfeffer, Lennart Brewitz, Rasheduzzaman Chowdhury, Yu Nakashima, Anthony Tumber, Michael A. Mcdonough, Christopher Schofield, "Human oxygenase variants employing a single protein Fe(II) ligand are catalytically active", Angewandte Chemie International Edition (2021), DOI: 10.1002/anie.202103711
- Patryk Ludzia, Edward D. Lowe, Gabriele Marcianò, Shabaz Mohammed, Christina Redfield, Bungo Akiyoshi, "Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein", Structure, 5 (2021), DOI: 10.1016/j.str.2021.04.004
- Brandon A. Vara, Samuel M. Levi, Abdelghani Achab, David A. Candito, Xavier Fradera, Charles A. Lesburg, Shuhei Kawamura, Brian M. Lacey, Jongwon Lim, Joey L. Methot, Zangwei Xu, Haiyan Xu, Dustin M. Smith, Jennifer A. Piesvaux, J. Richard Miller, Mark Bittinger, Sheila H. Ranganath, David J. Bennett, Erin F. Dimauro, Alexander Pasternak, "Discovery of diaminopyrimidine carboxamide HPK1 inhibitors as preclinical immunotherapy tool compounds", Acs Medicinal Chemistry Letters, 2 (2021), DOI: 10.1021/acsmedchemlett.1c00096
- David A. Lomas, James A. Irving, Christopher Arico‐muendel, Svetlana Belyanskaya, Andrew Brewster, Murray Brown, Chun‐wa Chung, Hitesh Dave, Alexis Denis, Nerina Dodic, Anthony Dossang, Peter Eddershaw, Diana Klimaszewska, Imran Haq, Duncan S Holmes, Jonathan P. Hutchinson, Alistair M. Jagger, Toral Jakhria, Emilie Jigorel, John Liddle, Ken Lind, Stefan J Marciniak, Jeff Messer, Margaret Neu, Allison Olszewski, Adriana Ordonez, Riccardo Ronzoni, James Rowedder, Martin Rüdiger, Steve Skinner, Kathrine J. Smith, Rebecca Terry, Lionel Trottet, Iain Uings, Steve Wilson, Zhengrong Zhu, Andrew C. Pearce, "Development of a small molecule that corrects misfolding and increases secretion of Z α 1 ‐antitrypsin", Embo Molecular Medicine, 13 (2021), DOI: 10.15252/emmm.202013167
- Hayley Whitfield, Andrew M. Hemmings, Stephen J. Mills, Kendall Baker, Gaye White, Stuart Rushworth, Andrew M. Riley, Barry V. L. Potter, Charles A. Brearley, "Allosteric site on SHIP2 identified through fluorescent ligand screening and crystallography: A potential new target for intervention", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.0c01944
- Ulrich Eckhard, Hagen Körschgen, Nele Von Wiegen, Walter Stöcker, F. Xavier Gomis-Rüth, "The crystal structure of a 250-kDa heterotetrameric particle explains inhibition of sheddase meprin β by endogenous fetuin-B", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2023839118
- Alicia M. Churchill-Angus, Thomas Schofield, Thomas R. Marlow, Svetlana E. Sedelnikova, Jason S. Wilson, John B. Rafferty, Patrick J. Baker, "Characterisation of a tripartite α-pore forming toxin from Serratia marcescens", Scientific Reports, 11 (2021), DOI: 10.1038/s41598-021-85726-0
- Eleanor Williams, Jana Bagarova, Georgina Kerr, Dong-Dong Xia, Elsie S. Place, Devaveena Dey, Yue Shen, Geoffrey A. Bocobo, Agustin H. Mohedas, Xiuli Huang, Philip E. Sanderson, Arthur Lee, Wei Zheng, Aris N. Economides, James C. Smith, Paul B. Yu, Alex N. Bullock, "Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva", Jci Insight, 6 (2021), DOI: 10.1172/jci.insight.95042
- Steven J. Smith, Xue Zhi Zhao, Dario Oliveira Passos, Valerie E. Pye, Peter Cherepanov, Dmitry Lyumkis, Terrence R. Burke, Stephen H. Hughes, "HIV-1 integrase inhibitors with modifications that affect their potencies against drug resistant integrase mutants", Acs Infectious Diseases, 11 (2021), DOI: 10.1021/acsinfecdis.0c00819
- Xiangrong Chen, Yusuf I Ali, Charlotte E. L. Fisher, Raquel Arribas-Bosacoma, Mohan B. Rajasekaran, Gareth Williams, Sarah Walker, Jessica R. Booth, Jessica J R. Hudson, S. Mark Roe, Laurence H. Pearl, Simon E. Ward, Frances M G. Pearl, Antony W. Oliver, "Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein", Elife, 10 (2021), DOI: 10.7554/eLife.65339
- Lipeng Feng, Julia E. A. Mundy, Clare E. M. Stevenson, Lesley A. Mitchenall, David M. Lawson, Kaixia Mi, Anthony Maxwell, "The pentapeptide-repeat protein, MfpA, interacts with mycobacterial DNA gyrase as a DNA T-segment mimic", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2016705118
- Sergio Celis, Fruzsina Hobor, Thomas James, Gail J. Bartlett, Amaurys A. Ibarra, Deborah K. Shoemark, Zsofia Hegedus, Kristina Hetherington, Derek N. Woolfson, Richard B. Sessions, Thomas A. Edwards, David M. Andrews, Adam Nelson, Andrew J. Wilson, "Query-guided protein–protein interaction inhibitor discovery", Chemical Science, 19 (2021), DOI: 10.1039/D1SC00023C
- Ross A. Robinson, Samuel C. Griffiths, Lieke L. Van De Haar, Tomas Malinauskas, Eljo Y. Van Battum, Pavol Zelina, Rebekka A. Schwab, Dimple Karia, Lina Malinauskaite, Sara Brignani, Marleen H. Van Den Munkhof, Özge Düdükcü, Anna A. De Ruiter, Dianne M.a. Van Den Heuvel, Benjamin Bishop, Jonathan Elegheert, A. Radu Aricescu, R. Jeroen Pasterkamp, Christian Siebold, "Simultaneous binding of guidance cues NET1 and RGM blocks extracellular NEO1 signaling", Cell, 74 (2021), DOI: 10.1016/j.cell.2021.02.045
- Komal Ghauri, Tjaard Pijning, Nayla Munawar, Hazrat Ali, Muhammad A. Ghauri, Munir A. Anwar, Russell Wallis, "Crystal structure of an inulosucrase from Halalkalicoccus jeotgali B3T‐a halophilic archaeal strain", The Febs Journal (2021), DOI: 10.1111/febs.15843
- Wanwisa Dejnirattisai, Daming Zhou, Piyada Supasa, Chang Liu, Alexander J. Mentzer, Helen M. Ginn, Yuguang Zhao, Helen M. E. Duyvesteyn, Aekkachai Tuekprakhon, Rungtiwa Nutalai, Beibei Wang, Guido Paesen, César López-Camacho, Jose Slon-Campos, Thomas S. Walter, Donal Skelly, Sue Ann Costa Clemens, Felipe Gomes Naveca, Valdinete Nascimento, Fernanda Nascimento, Cristiano Fernandes Da Costa, Paola C. Resende, Alex Pauvolid-Correa, Marilda M. Siqueira, Christina Dold, Robert Levin, Tao Dong, Andrew J. Pollard, Julian C. Knight, Derrick Crook, Teresa Lambe, Elizabeth Clutterbuck, Sagida Bibi, Amy Flaxman, Mustapha Bittaye, Sandra Belij-Rammerstorfer, Sarah Gilbert, Miles W. Carroll, Paul Klenerman, Eleanor Barnes, Susanna J. Dunachie, Neil G. Paterson, Mark A. Williams, David R. Hall, Ruben J. G. Hulswit, Thomas A. Bowden, Elizabeth E. Fry, Juthathip Mongkolsapaya, Jingshan Ren, David I. Stuart, Gavin R. Screaton, "Antibody evasion by the P.1 strain of SARS-CoV-2", Cell (2021), DOI: 10.1016/j.cell.2021.03.055
- Charles W. E. Tomlinson, Katy A. S. Cornish, Andrew Whiting, Ehmke Pohl, "Structure–functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands", Acta Crystallographica Section D Structural Biology, 77, 164 - 175 (2021), DOI: 10.1107/S2059798320015247
- Nicholas G. S. Mcgregor, Joan Coines, Valentina Borlandelli, Satoko Amaki, Marta Artola, Alba Nin‐hill, Daniël Linzel, Chihaya Yamada, Takatoshi Arakawa, Akihiro Ishiwata, Yukishige Ito, Gijsbert A. Marel, Jeroen D. C. Codée, Shinya Fushinobu, Herman S. Overkleeft, Carme Rovira, Gideon J. Davies, "Cysteine nucleophiles in glycosidase catalysis: Application of a covalent β‐l‐arabinofuranosidase inhibitor", Angewandte Chemie International Edition, 6 (2021), DOI: 10.1002/anie.202013920
- Daming Zhou, Wanwisa Dejnirattisai, Piyada Supasa, Chang Liu, Alexander J. Mentzer, Helen M. Ginn, Yuguang Zhao, Helen M. E. Duyvesteyn, Aekkachai Tuekprakhon, Rungtiwa Nutalai, Beibei Wang, Guido C. Paesen, Cesar Lopez-Camacho, Jose Slon-Campos, Bassam Hallis, Naomi Coombes, Kevin Bewley, Sue Charlton, Thomas S. Walter, Donal Skelly, Sheila F. Lumley, Christina Dold, Robert Levin, Tao Dong, Andrew J. Pollard, Julian C. Knight, Derrick Crook, Teresa Lambe, Elizabeth Clutterbuck, Sagida Bibi, Amy Flaxman, Mustapha Bittaye, Sandra Belij-Rammerstorfer, Sarah Gilbert, William James, Miles W. Carroll, Paul Klenerman, Eleanor Barnes, Susanna J. Dunachie, Elizabeth E. Fry, Juthathip Mongkolspaya, Jingshan Ren, David I. Stuart, Gavin R. Screaton, "Evidence of escape of SARS-CoV-2 variant B.1.351 from natural and vaccine induced sera", Cell (2021), DOI: 10.1016/j.cell.2021.02.037
- Mengyu Ge, Robert W. Molt, Huw T. Jenkins, G. Michael Blackburn, Yi Jin, Alfred A. Antson, "Octahedral trifluoromagnesate, an anomalous metal fluoride species, stabilizes the transition state in a biological motor", Acs Catalysis (2021), DOI: 10.1021/acscatal.0c04500
- Wanwisa Dejnirattisai, Daming Zhou, Helen M. Ginn, Helen M. E. Duyvesteyn, Piyada Supasa, James Brett Case, Yuguang Zhao, Thomas Walter, Alexander J. Mentzer, Chang Liu, Beibei Wang, Guido C. Paesen, Jose Slon-Campos, César López-Camacho, Natasha M. Kafai, Adam L. Bailey, Rita E. Chen, Baoling Ying, Craig Thompson, Jai Bolton, Alex Fyfe, Sunetra Gupta, Tiong Kit Tan, Javier Gilbert-Jaramillo, William James, Michael Knight, Miles W. Carroll, Donal Skelly, Christina Dold, Yanchun Peng, Robert Levin, Tao Dong, Andrew J. Pollard, Julian C. Knight, Paul Klenerman, Nigel Temperton, David R. Hall, Mark A. Williams, Neil G. Paterson, Felicity Bertram, C. Alistair Siebert, Daniel K. Clare, Andrew Howe, Julika Radecke, Yun Song, Alain R. Townsend, Kuan-Ying A. Huang, Elizabeth E. Fry, Juthathip Mongkolsapaya, Michael S. Diamond, Jingshan Ren, David I. Stuart, Gavin R. Screaton, "The antigenic anatomy of SARS-CoV-2 receptor binding domain", Cell (2021), DOI: 10.1016/j.cell.2021.02.032
- Karl A. P. Payne, Stephen A. Marshall, Karl Fisher, Stephen E. J. Rigby, Matthew J. Cliff, Reynard Spiess, Diego M. Cannas, Igor Larrosa, Sam Hay, David Leys, "Structure and mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-dependent pyrrole-2-carboxylic acid decarboxylase linked to virulence", Acs Catalysis (2021), DOI: 10.1021/acscatal.0c05042
- Rens M. J. M. De Vries, Femke A. Meijer, Richard G. Doveston, Iris A. Leijten-Van De Gevel, Luc Brunsveld, "Cooperativity between the orthosteric and allosteric ligand binding sites of RORγt", Proceedings Of The National Academy Of Sciences, 118 (2021), DOI: 10.1073/pnas.2021287118
- Anka Lucic, Philip Hinchliffe, Tika R. Malla, Catherine L. Tooke, Jurgen Brem, Karina Calvopina, Christopher T. Lohans, Patrick Rabe, Michael A. Mcdonough, Timothy Armistead, Allen M. Orville, James Spencer, Christopher J. Schofield, "Faropenem reacts with serine and metallo-β-lactamases to give multiple products", European Journal Of Medicinal Chemistry, 6 (2021), DOI: 10.1016/j.ejmech.2021.113257
- Elke De Zitter, Siewert Hugelier, Sam Duwé, Wim Vandenberg, Alison G. Tebo, Luc Van Meervelt, Peter Dedecker, "Structure‐function dataset reveals environment effects within a fluorescent protein model system", Angewandte Chemie International Edition (2021), DOI: 10.1002/anie.202015201
- Nathalie Nett, Sabine Duewel, Luca Schmermund, Gerrit E. Benary, Kara Ranaghan, Adrian Mulholland, Diederik J. Opperman, Sabrina Hoebenreich, "A robust and stereocomplementary panel of ene-reductase variants for gram-scale asymmetric hydrogenation", Molecular Catalysis, 502 (2021), DOI: 10.1016/j.mcat.2021.111404
- Christopher John Harding, Ian Thomas Cadby, Patrick Joseph Moynihan, Andrew Lee Lovering, "A rotary mechanism for allostery in bacterial hybrid malic enzymes", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-21528-2
- Alex Macpherson, Maisem Laabei, Zainab Ahdash, Melissa A Graewert, James R Birtley, Monika-Sarah Schulze, Susan Crennell, Sarah A Robinson, Ben Holmes, Vladas Oleinikovas, Per H. Nilsson, James Snowden, Victoria Ellis, Tom Eirik Mollnes, Charlotte M. Deane, Dmitri Svergun, Alastair D. G. Lawson, Jean M. H. Van Den Elsen, "The allosteric modulation of Complement C5 by knob domain peptides", Elife, 10 (2021), DOI: 10.7554/eLife.63586
- Chih-Hung Wu, Jeanine Rismondo, Rhodri M.l. Morgan, Yang Shen, Martin J. Loessner, Gerald Larrouy-Maumus, Paul S. Freemont, Angelika Gründling, "Bacillus subtilis YngB contributes to wall teichoic acid glucosylation and glycolipid formation during anaerobic growth", Journal Of Biological Chemistry, 73 (2021), DOI: 10.1016/j.jbc.2021.100384
- Wenlong Zhu, Stuart Mcquarrie, Sabine Grüschow, Stephen Mcmahon, Shirley Graham, Tracey M. Gloster, Malcolm F. White, "The CRISPR ancillary effector Can2 is a dual-specificity nuclease potentiating type III CRISPR defence", Nucleic Acids Research, 54 (2021), DOI: 10.1093/nar/gkab073
- Lennart Brewitz, Yu Nakashima, Christopher J. Schofield, "Synthesis of 2-oxoglutarate derivatives and their evaluation as cosubstrates and inhibitors of human aspartate/asparagine-β-hydroxylase", Chemical Science, 12, 1327 - 1342 (2021), DOI: 10.1039/D0SC04301J
- [Thesis] Kirsty Ford, "Structural characterisation of the regulation of the catalytic subunit of the COP9 signalosome: Identification of new opportunities for drug discovery" (2021)
- [Thesis] Yuchi Feng, "Engineering cyanobacteria and the key enzyme CrtE for terpenoid production" (2021), DOI: 10.25560/87638
- Juanjo Huesa, Joaquín Giner-Lamia, M Graciela Pucciarelli, Francisco Paredes-Martínez, Francisco García-Del Portillo, Alberto Marina, Patricia Casino, "Structure-based analyses of Salmonella RcsB variants unravel new features of the Rcs regulon", Nucleic Acids Research, 162 (2021), DOI: 10.1093/nar/gkab060
- Lorenzo Maso, Matteo Trande, Stefano Liberi, Giulia Moro, Elise Daems, Sara Linciano, Frank Sobott, Sonia Covaceuszach, Alberto Cassetta, Silvano Fasolato, Ligia M. Moretto, Karolien De Wael, Laura Cendron, Alessandro Angelini, "Unveiling the binding mode of perfluorooctanoic acid to human serum albumin", Protein Science (2021), DOI: 10.1002/pro.4036
- Iain W. Mcnae, James Kinkead, Divya Malik, Li-Hsuan Yen, Martin K. Walker, Chris Swain, Scott P. Webster, Nick Gray, Peter M. Fernandes, Elmarie Myburgh, Elizabeth Blackburn, Ryan Ritchie, Carol Austin, Martin A. Wear, Adrian J. Highton, Andrew J. Keats, Antonio Vong, Jacqueline Dornan, Jeremy C. Mottram, Paul A. M. Michels, Simon Pettit, Malcolm D. Walkinshaw, "Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-21273-6
- Shanshan Zhou, Hussain Bhukya, Nicolas Malet, Peter J. Harrison, Dean Rea, Matthew J. Belousoff, Hariprasad Venugopal, Paulina K. Sydor, Kathryn M. Styles, Lijiang Song, Max J. Cryle, Lona M. Alkhalaf, Vilmos Fulop, Gregory L. Challis, Christophe Corre, "Molecular basis for control of antibiotic production by a bacterial hormone", Nature, 80 (2021), DOI: 10.1038/s41586-021-03195-x
- Josephine H. R. Maidment, Marina Franceschetti, Abbas Maqbool, Hiromasa Saitoh, Chatchawan Jantasuriyarat, Sophien Kamoun, Ryohei Terauchi, Mark J. Banfield, "Multiple variants of the fungal effector AVR-Pik bind the HMA domain of the rice protein OsHIPP19, providing a foundation to engineer plant defence", Journal Of Biological Chemistry, 7 (2021), DOI: 10.1016/j.jbc.2021.100371
- Lea R. Rapp, Sérgio M. Marques, Erna Zukic, Benjamin Rowlinson, Mahima Sharma, Gideon Grogan, Jiri Damborsky, Bernhard Hauer, "Substrate anchoring and flexibility reduction in CYP153AM.aq leads to highly improved efficiency toward octanoic acid", Acs Catalysis (2021), DOI: 10.1021/acscatal.0c05193
- Emerald S. Ellis, Daniel J. Hinchen, Alissa Bleem, Lintao Bu, Sam J. B. Mallinson, Mark D. Allen, Bennett R. Streit, Melodie M. Machovina, Quinlan V. Doolin, William E. Michener, Christopher W. Johnson, Brandon C. Knott, Gregg T. Beckham, John E. Mcgeehan, Jennifer L. Dubois, "Engineering a cytochrome p450 for demethylation of lignin-derived aromatic aldehydes", Jacs Au (2021), DOI: 10.1021/jacsau.0c00103
- Mahima Sharma, Palika Abayakoon, Ruwan Epa, Yi Jin, James P. Lingford, Tomohiro Shimada, Masahiro Nakano, Janice W.-Y. Mui, Akira Ishihama, Ethan D. Goddard-Borger, Gideon J. Davies, Spencer J. Williams, "Molecular basis of sulfosugar selectivity in sulfoglycolysis", Acs Central Science, 20 (2021), DOI: 10.1021/acscentsci.0c01285
- Piyada Supasa, Daming Zhou, Wanwisa Dejnirattisai, Chang Liu, Alexander J. Mentzer, Helen M. Ginn, Yuguang Zhao, Helen M. E. Duyvesteyn, Rungtiwa Nutalai, Aekkachai Tuekprakhon, Beibei Wang, Guido Paesen, Jose Slon-Campos, César López-Camacho, Bassam Hallis, Naomi Coombes, Kevin Bewley, Sue Charlton, Thomas S. Walter, Eleanor Barnes, Susanna J. Dunachie, Donal Skelly, Sheila F. Lumley, Natalie Baker, Imam Shaik, Holly Humphries, Kerry Godwin, Nick Gent, Alex Sienkiewicz, Christina Dold, Robert Levin, Tao Dong, Andrew J. Pollard, Julian C. Knight, Paul Klenerman, Derrick Crook, Teresa Lambe, Elizabeth Clutterbuck, Sagida Bibi, Amy Flaxman, Mustapha Bittaye, Sandra Belij-Rammerstorfer, Sarah Gilbert, David R. Hall, Mark Williams, Neil G. Paterson, William James, Miles W. Carroll, Elizabeth E. Fry, Juthathip Mongkolsapaya, Jingshan Ren, David I. Stuart, Gavin R. Screaton, "Reduced neutralization of SARS-CoV-2 B.1.1.7 variant by convalescent and vaccine sera", Cell (2021), DOI: 10.1016/j.cell.2021.02.033
- Leo Kiss, Dean Clift, Nadine Renner, David Neuhaus, Leo C. James, "RING domains act as both substrate and enzyme in a catalytic arrangement to drive self-anchored ubiquitination", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-21443-6
- Maria-Agustina Rossi, Veronica Martinez, Philip Hinchliffe, Maria F. Mojica, Valerie Castillo, Diego M. Moreno, Ryan Smith, Brad Spellberg, George L. Drusano, Claudia Banchio, Robert A. Bonomo, James Spencer, Alejandro J. Vila, Graciela Mahler, "2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases", Chemical Science, 17 (2021), DOI: 10.1039/D0SC05172A
- Declan A. Gray, Joshua B. R. White, Abraham O. Oluwole, Parthasarathi Rath, Amy J. Glenwright, Adam Mazur, Michael Zahn, Arnaud Basle, Carl Morland, Sasha L. Evans, Alan Cartmell, Carol V. Robinson, Sebastian Hiller, Neil A. Ranson, David N. Bolam, Bert Van Den Berg, "Insights into SusCD-mediated glycan import by a prominent gut symbiont", Nature Communications, 12 (2021), DOI: 10.1038/s41467-020-20285-y
- Zsofia Hegedus, Fruzsina Hobor, Deborah K. Shoemark, Sergio Celis, Lu-Yun Lian, Chi H. Trinh, Richard B. Sessions, Thomas A. Edwards, Andrew J. Wilson, "Identification of β-strand mediated protein–protein interaction inhibitors using ligand-directed fragment ligation", Chemical Science, 153 (2021), DOI: 10.1039/D0SC05694D
- Ulises A. Zitare, Mohamed H. Habib, Henriette Rozeboom, Maria L. Mascotti, Smilja Todorovic, Marco W. Fraaije, "Mutational and structural analysis of an ancestral fungal dye‐decolorizing peroxidase", The Febs Journal, 41 (2021), DOI: 10.1111/febs.15687
- Vitor Mendes, Simon R. Green, Joanna C. Evans, Jeannine Hess, Michael Blaszczyk, Christina Spry, Owain Bryant, James Cory-Wright, Daniel S-H. Chan, Pedro H. M. Torres, Zhe Wang, Navid Nahiyaan, Sandra O’neill, Sebastian Damerow, John Post, Tracy Bayliss, Sasha L. Lynch, Anthony G. Coyne, Peter C. Ray, Chris Abell, Kyu Y. Rhee, Helena I. M. Boshoff, Clifton E. Barry, Valerie Mizrahi, Paul G. Wyatt, Tom L. Blundell, "Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site", Nature Communications, 12 (2021), DOI: 10.1038/s41467-020-20224-x
- Tomasz Uchański, Simonas Masiulis, Baptiste Fischer, Valentina Kalichuk, Uriel López-Sánchez, Eleftherios Zarkadas, Miriam Weckener, Andrija Sente, Philip Ward, Alexandre Wohlkonig, Thomas Zogg, Han Remaut, James Naismith, Hugues Nury, Wim Vranken, A. Radu Aricescu, Els Pardon, Jan Steyaert, "Megabodies expand the nanobody toolkit for protein structure determination by single-particle cryo-EM", Nature Methods, 18, 60 - 68 (2021), DOI: 10.1038/s41592-020-01001-6
- Helge M. Magnussen, Danny T. Huang, "Identification of a catalytic active but non-aggregating MDM2 RING domain variant", Journal Of Molecular Biology (2021), DOI: 10.1016/j.jmb.2021.166807
- Christopher M. Furze, Ignacio Delso, Enriqueta Casal, Collette S. Guy, Chloe Seddon, Chelsea M. Brown, Hadyn L. Parker, Anjana Radhakrishnan, Raul Pacheco-Gomez, Phillip J. Stansfeld, Jesus Angulo, Alexander D. Cameron, Elizabeth Fullam, "Structural basis of trehalose recognition by the mycobacterial LpqY-SugABC transporter", Journal Of Biological Chemistry, 367 (2021), DOI: 10.1016/j.jbc.2021.100307
- Christopher Harding, Emmajay Sutherland, Jane G. Hanna, Douglas R. Houston, Clarissa M. Czekster, "Bypassing the requirement for aminoacyl-tRNA by a cyclodipeptide synthase enzyme", Rsc Chemical Biology, 9 (2021), DOI: 10.1039/D0CB00142B
- Sarah E. Adams, Andrew G. Purkiss, Phillip P. Knowles, Andrea Nans, David C. Briggs, Annabel Borg, Christopher P. Earl, Kerry Goodman, Agata Nawrotek, Aaron J. Borg, Pauline B. Mcintosh, Francesca M. Houghton, Svend Kjær, Neil Mcdonald, "A two-site flexible clamp mechanism for RET-GDNF-GFRα1 assembly reveals both conformational adaptation and strict geometric spacing", Structure, 15 (2021), DOI: 10.1016/j.str.2020.12.012
- Tom E. H. Ogden, Ji-Chun Yang, Marianne Schimpl, Laura E. Easton, Elizabeth Underwood, Philip b. Rawlins, Michael m. Mccauley, Marie-France Langelier, John m. Pascal, Kevin j. Embrey, David Neuhaus, "Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition", Nucleic Acids Research, 25 (2021), DOI: 10.1093/nar/gkab020
- Vanessa M. Cowton, Ania M. Owsianka, Valeria Fadda, Ana Maria Ortega-Prieto, Sarah J. Cole, Jane A. Potter, Jessica K. Skelton, Nathan Jeffrey, Caterina Di Lorenzo, Marcus Dorner, Garry L. Taylor, Arvind H. Patel, "Development of a structural epitope mimic: an idiotypic approach to HCV vaccine design", Npj Vaccines, 6 (2021), DOI: 10.1038/s41541-020-00269-1
- John Spencer, Storm Hassell, Sarah Picaud, Ralph Lengacher, Joshua Csuker, Regis Millet, Gilles Gasser, Roger Alberto, Hannah Maple, Robert Felix, Zbigniew Leśnikowski, Helen Stewart, Timothy Chevassut, Simon Morley, Panagis Filippakopoulos, "Probing BRD inhibition substituent effects in bulky analogues of (+)‐JQ1probing substituent effects in bulky analogues of (+)‐JQ1", Helvetica Chimica Acta (2021), DOI: 10.1002/hlca.202000214
- Johan Zeelen, Monique Van Straaten, Joseph Verdi, Alexander Hempelmann, Hamidreza Hashemi, Kathryn Perez, Philip D. Jeffrey, Silvan Hälg, Natalie Wiedemar, Pascal Mäser, F. Nina Papavasiliou, C. Eric Stebbins, "Structure of trypanosome coat protein VSGsur and function in suramin resistance", Nature Microbiology, 7 (2021), DOI: 10.1038/s41564-020-00844-1
- Punit Upadhyaya, Johanna Lahdenranta, Kristen Hurov, Sailaja Battula, Rachel Dods, Eric Haines, Marianna Kleyman, Julia Kristensson, Jessica Kublin, Rachid Lani, Jun Ma, Gemma Mudd, Elizabeth Repash, Katerine Van Rietschoten, Tom Stephen, Fanglei You, Helen Harrison, Liuhong Chen, Kevin Mcdonnell, Philip Brandish, Nicholas Keen, "Anticancer immunity induced by a synthetic tumor-targeted CD137 agonist", Journal For Immunotherapy Of Cancer, 9 (2021), DOI: 10.1136/jitc-2020-001762
- Altin Sula, David Hollingworth, Leo C. T. Ng, Megan Larmore, Paul G. Decaen, Bonnie A. Wallace, "A tamoxifen receptor within a voltage-gated sodium channel", Molecular Cell, 350 (2021), DOI: 10.1016/j.molcel.2020.12.048
- [Thesis] Alice J. Bochel, "Structural characterisation of a carbohydrate binding domain of the human cation-independent mannose 6-phosphate/ IGF2 receptor" (2021)
- Samuel L. Rose, Svetlana V. Antonyuk, Daisuke Sasaki, Keitaro Yamashita, Kunio Hirata, Go Ueno, Hideo Ago, Robert R. Eady, Takehiko Tosha, Masaki Yamamoto, S. Samar Hasnain, "An unprecedented insight into the catalytic mechanism of copper nitrite reductase from atomic-resolution and damage-free structures", Science Advances, 7 (2021), DOI: 10.1126/sciadv.abd8523
- Yurong Chen, Zachary Armstrong, Marta Artola, Bogdan I. Florea, Chi-Lin Kuo, Casper De Boer, Mikkel S. Rasmussen, Maher Abou Hachem, Gijsbert A. Van Der Marel, Jeroen D. C. Codée, Johannes M. F. G. Aerts, Gideon J. Davies, Herman S. Overkleeft, "Activity-based protein profiling of retaining α-amylases in complex biological samples", Journal Of The American Chemical Society, 346 (2021), DOI: 10.1021/jacs.0c13059
- Roland Beckmann, Kristian Jensen, Sebastian Fenn, Janina Speck, Katrin Krause, Anastasia Meier, Melanie Röth, Sascha Fauser, Raymond Kimbung, Derek T. Logan, Martin Steegmaier, Hubert Kettenberger, "DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously", Nature Communications, 12 (2021), DOI: 10.1038/s41467-021-20949-3
Diamond Light Source is the UK's national synchrotron science facility, located at the Harwell Science and Innovation Campus in Oxfordshire.
Diamond Light Source Ltd
Diamond House
Harwell Science & Innovation Campus
Didcot
Oxfordshire
OX11 0DE
Copyright © Diamond Light Source. Diamond Light Source® and the Diamond logo are registered trademarks of Diamond Light Source Ltd
Registered in England and Wales at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom. Company number: 4375679. VAT number: 287 461 957. Economic Operators Registration and Identification (EORI) number: GB287461957003.