Instruments by Science Group
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I04 Contact
Beamline Phone Number:
+44 (0) 1235 778679
Principal Beamline Scientist:
Ralf Flaig
Tel: +44 (0) 1235 778412
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
I04 Microfocus MX
Status: Operational
Beamsize: 10 µm x 5 µm - 110 µm x 100 µm
Detector: Eiger2 XE 16M
Wavelength: 0.69 - 2.07 Å
Detector: Eiger2 XE 16M
Wavelength: 0.69 - 2.07 Å
These publications are based on data gathered on beamline I04. If you are aware of any errors or publications that should be listed here, please send details to [email protected].
177 items found for 2021 [total: 2284]
Development of a 1,2,4-triazole-based lead tankyrase inhibitor: part II Journal Of Medicinal Chemistry, 11 Dec 2021 DOI: 10.1021/acs.jmedchem.1c01264
Multitasking in the gut: the X-ray structure of the multidomain BbgIII from Bifidobacterium bifidum offers possible explanations for its alternative functions Acta Crystallographica Section D Structural Biology, 77 Dec 2021 DOI: 10.1107/S2059798321010949
Journal Paper I04-Macromolecular Crystallography
Impact of the dynamics of the catalytic arginine on nitrite and chlorite binding by dimeric chlorite dismutase Journal Of Inorganic Biochemistry, 9 Dec 2021 DOI: 10.1016/j.jinorgbio.2021.111689
Journal Paper I04-Macromolecular Crystallography
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
Structural and biochemical investigation of class I ribonucleotide reductase from the hyperthermophile Aquifex aeolicus Biochemistry, Dec 2021 DOI: 10.1021/acs.biochem.1c00503
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
Engineering an efficient and enantioselective enzyme for the Morita–Baylis–Hillman reaction Nature Chemistry, 82 Dec 2021 DOI: 10.1038/s41557-021-00833-9
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
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-based design of selective fat mass and obesity associated protein (FTO) inhibitors Journal Of Medicinal Chemistry, 276 Nov 2021 DOI: 10.1021/acs.jmedchem.1c01204
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
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
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
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
Mapping molecular recognition of β1,3-1,4-glucans by a surface glycan-binding protein from the human gut symbiont Bacteroides ovatus Microbiology Spectrum, Nov 2021 DOI: 10.1128/Spectrum.01826-21
The stringent response inhibits 70S ribosome formation in staphylococcus aureus by impeding GTPase-ribosome interactions Mbio, Nov 2021 DOI: 10.1128/mBio.02679-21
Discovery of a novel pseudo β-hairpin structure of N-truncated amyloid-β for use as a vaccine against Alzheimer’s disease Molecular Psychiatry, 46 Nov 2021 DOI: 10.1038/s41380-021-01385-7
A novel hotspot of gelsolin instability triggers an alternative mechanism of amyloid aggregation Computational And Structural Biotechnology Journal, 281 Nov 2021 DOI: 10.1016/j.csbj.2021.11.025
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
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
The role of streptavidin and its variants in catalysis by biotinylated secondary amines Organic & Biomolecular Chemistry, 19 Nov 2021 DOI: 10.1039/D1OB01947C
Kinetic and structural characterization of sialidases (Kdnases) from ascomycete fungal pathogens Acs Chemical Biology, 16 Nov 2021 DOI: 10.1021/acschembio.1c00666
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Xanthopsin-like systems via site-specific click-functionalization of a retinoic acid binding protein Chembiochem, Oct 2021 DOI: 10.1002/cbic.202100449
Next generation Glucose-1-phosphate thymidylyltransferase (RmlA) inhibitors: An extended SAR study to direct future design Bioorganic & Medicinal Chemistry, 12 Oct 2021 DOI: 10.1016/j.bmc.2021.116477
The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses Nucleic Acids Research, Oct 2021 DOI: 10.1093/nar/gkab906
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography 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
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
Structural basis of terephthalate recognition by solute binding protein TphC Nature Communications, 12 Oct 2021 DOI: 10.1038/s41467-021-26508-0
Structure of the fungal hydroxylase, CYP505A30, and rational transfer of mutation data from CYP102A1 to alter regioselectivity Catalysis Science & Technology, Oct 2021 DOI: 10.1039/D1CY01348C
Insertion of atypical glycans into the tumor antigen-binding site identifies DLBCLs with distinct origin and behavior Blood, 138 Oct 2021 DOI: 10.1182/blood.2021012052
Journal Paper I04-Macromolecular Crystallography
The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif Plos One, 16 Oct 2021 DOI: 10.1371/journal.pone.0256070
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-β-lactamase inhibitors with re-sensitization activity European Journal Of Medicinal Chemistry, 40 Oct 2021 DOI: 10.1016/j.ejmech.2021.113873
Journal Paper I04-Macromolecular Crystallography
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
Chasing the structural diversity of the transcription regulator Mycobacterium tuberculosis HigA2 Iucrj, 8 Sept 2021 DOI: 10.1107/S2052252521007715
Structure of the human marker of self 5-transmembrane receptor CD47 Nature Communications, 12 Sept 2021 DOI: 10.1038/s41467-021-25475-w
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme Proceedings Of The National Academy Of Sciences, 118 Sept 2021 DOI: 10.1073/pnas.2107939118
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
SUV39 SET domains mediate crosstalk of heterochromatic histone marks Elife, 10 Sept 2021 DOI: 10.7554/eLife.62682
Crystal structure of the anti-CRISPR repressor Aca2 Journal Of Structural Biology, 213 Sept 2021 DOI: 10.1016/j.jsb.2021.107752
Auxiliary interfaces support the evolution of specific toxin–antitoxin pairing Nature Chemical Biology, 163 Sept 2021 DOI: 10.1038/s41589-021-00862-y
Journal Paper I04-Macromolecular Crystallography
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
Structure and stability of the designer protein WRAP-T and its permutants Scientific Reports, 11 Sept 2021 DOI: 10.1038/s41598-021-98391-0
Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H+ symporter STP10 Nature Plants, 4 Sept 2021 DOI: 10.1038/s41477-021-00992-0
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
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
Development of a selective dual discoidin domain receptor (DDR)/p38 kinase chemical probe Journal Of Medicinal Chemistry, 64 Sept 2021 DOI: 10.1021/acs.jmedchem.1c00868
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
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
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
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
SAMM50 acts with p62 in piecemeal basal- and OXPHOS-induced mitophagy of SAM and MICOS components Journal Of Cell Biology, 220 Aug 2021 DOI: 10.1083/jcb.202009092
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
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
The conserved C2 phospholipid‐binding domain in Delta contributes to robust Notch signalling Embo Reports, 8 Aug 2021 DOI: 10.15252/embr.202152729
Iron binding in the ferroxidase site of human mitochondrial ferritin Chemistry – A European Journal, Aug 2021 DOI: 10.1002/chem.202102270
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
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
The bacterial iron sensor IdeR recognizes its DNA targets by indirect readout Nucleic Acids Research, 25 Aug 2021 DOI: 10.1093/nar/gkab711
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural insights into Cullin4-RING ubiquitin ligase remodelling by Vpr from simian immunodeficiency viruses Plos Pathogens, 17 Aug 2021 DOI: 10.1371/journal.ppat.1009775
The effect of core replacement on S64315, a selective MCL-1 inhibitor, and its analogues Acs Omega, 6 Aug 2021 DOI: 10.1021/acsomega.1c02595
Structural and functional characterisation of the bacillus subtilis uridylyltransferase YngB Aug 2021 DOI: 10.25560/91986
The identification and structural analysis of potential 14-3-3 interaction sites on the bone regulator protein Schnurri-3 Acta Crystallographica Section F Structural Biology Communications, 77 Aug 2021 DOI: 10.1107/S2053230X21006658
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
Computational redesign of an ω-transaminase from Pseudomonas jessenii for asymmetric synthesis of enantiopure bulky amines Acs Catalysis, Aug 2021 DOI: 10.1021/acscatal.1c02053
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Bdellovibrio bacteriovorus phosphoglucose isomerase structures reveal novel rigidity in the active site of a selected subset of enzymes upon substrate binding Open Biology, 11 Aug 2021 DOI: 10.1098/rsob.210098
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
Insights into the structure-function relationships of dimeric C3d fragments Frontiers In Immunology, 12 Aug 2021 DOI: 10.3389/fimmu.2021.714055
A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family Nucleic Acids Research, 461 Aug 2021 DOI: 10.1093/nar/gkab692
High-yield 'one-pot' biosynthesis of raspberry ketone, a high-value fine chemical Synthetic Biology, Aug 2021 DOI: 10.1093/synbio/ysab021
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
Secreted pectin monooxygenases drive plant infection by pathogenic oomycetes Science, 373 Aug 2021 DOI: 10.1126/science.abj1342
Journal Paper I04-Macromolecular Crystallography
A topological switch in CFTR modulates channel activity and sensitivity to unfolding Nature Chemical Biology, 245 Aug 2021 DOI: 10.1038/s41589-021-00844-0
Journal Paper I02-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Crystal structures of Scone: pseudosymmetric folding of a symmetric designer protein Acta Crystallographica Section D Structural Biology, 77 Jul 2021 DOI: 10.1107/S2059798321005787
Journal Paper I04-Macromolecular Crystallography
Phosphorus and sulfur SAD phasing of the nucleic acid-bound DNA-binding domain of interferon regulatory factor 4 Acta Crystallographica Section F Structural Biology Communications, 77 Jul 2021 DOI: 10.1107/S2053230X21006506
The G132S mutation enhances the resistance of Mycobacterium tuberculosis β-lactamase against sulbactam Biochemistry, Jul 2021 DOI: 10.1021/acs.biochem.1c00168
Conformational flexibility of a highly conserved helix controls cryptic pocket formation in FtsZ Journal Of Molecular Biology, 433 Jul 2021 DOI: 10.1016/j.jmb.2021.167061
Molecular characterization of the native (non-linked) CD160–HVEM protein complex revealed by initial crystallographic analysis Crystals, 11 Jul 2021 DOI: 10.3390/cryst11070820
Accurate prediction of protein structures and interactions using a three-track neural network Science, 2 Jul 2021 DOI: 10.1126/science.abj8754
Journal Paper I04-Macromolecular Crystallography
CTP regulates membrane-binding activity of the nucleoid occlusion protein Noc Molecular Cell, 34 Jul 2021 DOI: 10.1016/j.molcel.2021.06.025
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-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
A plant-like mechanism coupling m6A reading to polyadenylation safeguards transcriptome integrity and developmental gene partitioning in Toxoplasma Elife, 10 Jul 2021 DOI: 10.7554/eLife.68312
X-ray crystallographic studies of RoAb13 bound to PIYDIN, a part of the N-terminal domain of C-C chemokine receptor 5 Iucrj, 8 Jul 2021 DOI: 10.1107/S2052252521005340
Biological wires for plugging cells into the environment Jul 2021
Diamond Annual Review Highlight I03-Macromolecular Crystallography I04-Macromolecular Crystallography I23-Long wavelength MX
Toxin import through the antibiotic efflux channel TolC Nature Communications, 12 Jul 2021 DOI: 10.1038/s41467-021-24930-y
A new strategy to block HIV's chemokine receptor CCR5 Jul 2021
Science Highlight I04-Macromolecular Crystallography
Structural and functional characterization of PGRP-LB: modulation of the IMD immune pathway in pathogenic and mutualistic bacterial interactions Jul 2021
Thesis I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Standalone β-ketoreductase acts concomitantly with biosynthesis of the antimycin scaffold Acs Chemical Biology, June 2021 DOI: 10.1021/acschembio.1c00229
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
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
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
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
Evaluation of 3- and 4-phenoxybenzamides as selective inhibitors of the mono-ADP-ribosyltransferase PARP10 Chemistryopen, 384 June 2021 DOI: 10.1002/open.202100087
Introducing protein crystallization in hydrated deep eutectic solvents Acs Sustainable Chemistry & Engineering, June 2021 DOI: 10.1021/acssuschemeng.1c01230
Controlling the covalent reactivity of a kinase inhibitor with light Angewandte Chemie International Edition, June 2021 DOI: 10.1002/anie.202103767
Journal Paper I04-Macromolecular Crystallography
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
Benzimidazole–galactosides bind selectively to the Galectin-8 N-Terminal domain: Structure-based design and optimisation European Journal Of Medicinal Chemistry, 19 June 2021 DOI: 10.1016/j.ejmech.2021.113664
Biophysical and biochemical studies of penicillin binding proteins and novel PBP3 inhibitors June 2021
Thesis I03-Macromolecular Crystallography I04-Macromolecular Crystallography
PGRP-LB: An inside view into the mechanism of the amidase reaction International Journal Of Molecular Sciences, 22 May 2021 DOI: 10.3390/ijms22094957
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Molecular mechanism of Mad1 kinetochore targeting by phosphorylated Bub1 Embo Reports, 536 May 2021 DOI: 10.15252/embr.202052242
Probing the catalytic mechanism and inhibition of SAMHD1 using the differential properties of Rp- and Sp-dNTPαS diastereomers Biochemistry, May 2021 DOI: 10.1021/acs.biochem.0c00944
A noncanonical tryptophan analogue reveals an active site hydrogen bond controlling ferryl reactivity in a heme peroxidase Jacs Au, May 2021 DOI: 10.1021/jacsau.1c00145
Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives Nature Communications, 12 May 2021 DOI: 10.1038/s41467-021-23313-7
Structure–activity relationship studies of trisubstituted isoxazoles as selective allosteric ligands for the retinoic-acid-receptor-related orphan receptor γt Journal Of Medicinal Chemistry, May 2021 DOI: 10.1021/acs.jmedchem.1c00475
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
Substitution of histidine 30 by asparagine in manganese superoxide dismutase alters biophysical properties and supports proliferation in a K562 leukemia cell line European Biophysics Journal, 1804 May 2021 DOI: 10.1007/s00249-021-01544-2
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
Polysaccharide utilization loci-driven enzyme discovery reveals BD-FAE: a bifunctional feruloyl and acetyl xylan esterase active on complex natural xylans Biotechnology For Biofuels, 14 May 2021 DOI: 10.1186/s13068-021-01976-0
Transfer of stabilising mutations between different secondary active transporter families Febs Open Bio, May 2021 DOI: 10.1002/2211-5463.13168
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
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
Design, synthesis, and structural analysis of cladosporin-based inhibitors of malaria parasites Acs Infectious Diseases, Apr 2021 DOI: 10.1021/acsinfecdis.1c00092
Journal Paper I04-Macromolecular Crystallography
Crystal structure of ADAMTS13 CUB domains reveals their role in global latency Science Advances, 7 Apr 2021 DOI: 10.1126/sciadv.abg4403
Structural basis of FANCD2 deubiquitination by USP1−UAF1 Nature Structural & Molecular Biology, 18 Apr 2021 DOI: 10.1038/s41594-021-00576-8
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
Structural basis of prolyl hydroxylase domain inhibition by molidustat Chemmedchem, 5 Apr 2021 DOI: 10.1002/cmdc.202100133
Activation of von Willebrand factor via mechanical unfolding of its discontinuous autoinhibitory module Nature Communications, 12 Apr 2021 DOI: 10.1038/s41467-021-22634-x
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 basis of rics iron donation for iron-sulfur cluster biogenesis Frontiers In Microbiology, 12 Apr 2021 DOI: 10.3389/fmicb.2021.670681
The development of non‐hydrolysable oligosaccharide activity‐based inactivators for endoglycanases: A case study on a‐1,6 mannanases Chemistry – A European Journal, Apr 2021 DOI: 10.1002/chem.202101255
Validation of recombinant chicken liver bile acid binding protein as a tool for cholic acid hosting Biomolecules, 11 Apr 2021 DOI: 10.3390/biom11050645
Fungal GH25 muramidases: New family members with applications in animal nutrition and a crystal structure at 0.78Å resolution Plos One, 16 Mar 2021 DOI: 10.1371/journal.pone.0248190
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
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
Diselenide crosslinks for enhanced and simplified oxidative protein folding Communications Chemistry, 4 Mar 2021 DOI: 10.1038/s42004-021-00463-9
Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone Iucrj, 8 Mar 2021 DOI: 10.1107/S2052252520015754
Journal Paper I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Fragment screening reveals starting points for rational design of galactokinase 1 inhibitors to treat classic galactosemia Acs Chemical Biology, 152 Mar 2021 DOI: 10.1021/acschembio.0c00498
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
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 allelic rice immune receptor Pikh confers extended resistance to strains of the blast fungus through a single polymorphism in the effector binding interface Plos Pathogens, 17 Mar 2021 DOI: 10.1371/journal.ppat.1009368
The structure of a major surface antigen SAG19 from Eimeria tenella unifies the Eimeria SAG family Communications Biology, 4 Mar 2021 DOI: 10.1038/s42003-021-01904-w
Bicyclic β‐sheet mimetics that target the transcriptional coactivator β‑catenin and inhibit Wnt signaling Angewandte Chemie International Edition, Mar 2021 DOI: 10.1002/anie.202102082
Crystal structures of human MGST2 reveal synchronized conformational changes regulating catalysis Nature Communications, 12 Mar 2021 DOI: 10.1038/s41467-021-21924-8
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
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
A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death Cell Chemical Biology, 66 Mar 2021 DOI: 10.1016/j.chembiol.2021.02.006
Journal Paper I02-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Generating selective leads for Mer kinase inhibitors - example of a comprehensive lead-generation strategy Journal Of Medicinal Chemistry, Mar 2021 DOI: 10.1021/acs.jmedchem.0c01904
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structure-based design of potent and orally active isoindolinone inhibitors of MDM2-p53 protein–protein interaction Journal Of Medicinal Chemistry, Mar 2021 DOI: 10.1021/acs.jmedchem.0c02188
The symmetric designer protein Pizza as a scaffold for metal coordination Proteins: Structure, Function, And Bioinformatics, 134 Mar 2021 DOI: 10.1002/prot.26072
Journal Paper I04-Macromolecular Crystallography
New dual ATP-competitive inhibitors of bacterial DNA gyrase and topoisomerase IV active against ESKAPE pathogens European Journal Of Medicinal Chemistry, 213 Mar 2021 DOI: 10.1016/j.ejmech.2021.113200
Journal Paper I04-Macromolecular Crystallography
Structural characterisation of the human innate immune proteins FIBCD1 and surfactant proteins A and D Mar 2021
Thesis I04-Macromolecular Crystallography
Design, synthesis, and biological evaluation of tubulysin analogues, linker-drugs, and antibody–drug conjugates, insights into structure–activity relationships, and tubulysin–tubulin binding derived from X-ray crystallographic analysis The Journal Of Organic Chemistry, Feb 2021 DOI: 10.1021/acs.joc.0c02755
Journal Paper I04-Macromolecular Crystallography
Three-dimensional structure of human cyclooxygenase (hCOX)-1 Scientific Reports, 11 Feb 2021 DOI: 10.1038/s41598-021-83438-z
Orientational ambiguity in septin coiled coils and its structural basis Journal Of Molecular Biology, 254 Feb 2021 DOI: 10.1016/j.jmb.2021.166889
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Unusual structural features in the adduct of dirhodium tetraacetate with lysozyme International Journal Of Molecular Sciences, 22 Feb 2021 DOI: 10.3390/ijms22031496
Engineering a cytochrome p450 for demethylation of lignin-derived aromatic aldehydes Jacs Au, Feb 2021 DOI: 10.1021/jacsau.0c00103
Elucidating shell protein-enzyme interactions within the bacterial propanediol utilisation microcompartment Feb 2021
Thesis I04-Macromolecular Crystallography
Structural and functional investigation of the periplasmic arsenate-binding protein ArrX from Chrysiogenes arsenatis Biochemistry, Feb 2021 DOI: 10.1021/acs.biochem.0c00555
Journal Paper I04-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
Structural comparison of GLUT1 to GLUT3 reveal transport regulation mechanism in sugar porter family Life Science Alliance, 4 Feb 2021 DOI: 10.26508/lsa.202000858
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
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
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
Mechanism of DNA cleavage by the endonuclease SauUSI: a major barrier to horizontal gene transfer and antibiotic resistance in Staphylococcus aureus Nucleic Acids Research, 4 Feb 2021 DOI: 10.1093/nar/gkab042
From data mining of Chitinophaga sp. genome to enzyme discovery of a hyperthermophilic metallocarboxypeptidase Microorganisms, 9 Feb 2021 DOI: 10.3390/microorganisms9020393
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
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
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
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
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
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
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
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
Mutational and structural analysis of an ancestral fungal dye‐decolorizing peroxidase The Febs Journal, 41 Jan 2021 DOI: 10.1111/febs.15687
Expanding the recognition interface of the thrombin binding aptamer HD1 through modification of residues T3 and T12 Molecular Therapy - Nucleic Acids, Jan 2021 DOI: 10.1016/j.omtn.2021.01.004
A molecular mechanism for LINC complex branching by structurally diverse SUN-KASH 6:6 assemblies Elife, 10 Jan 2021 DOI: 10.7554/eLife.60175
Journal Paper B21-High Throughput SAXS I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Bypassing the requirement for aminoacyl-tRNA by a cyclodipeptide synthase enzyme Rsc Chemical Biology, 9 Jan 2021 DOI: 10.1039/D0CB00142B
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
Preparation of large-volume crystal of cellulase under microgravity to investigate the mechanism of thermal stabilization J-Stage, Jan 2021 DOI: 10.15011/jasma.38.1.380103
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
Shape and size complementarity-induced formation of supramolecular protein assemblies with metal-oxo clusters Crystal Growth & Design, Jan 2021 DOI: 10.1021/acs.cgd.0c01571
Journal Paper I04-Macromolecular Crystallography
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
Potent DNA gyrase inhibitors bind asymmetrically to their target using symmetrical bifurcated halogen bonds Nature Communications, 12 Jan 2021 DOI: 10.1038/s41467-020-20405-8
A non‐helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition The Embo Journal, 40 Jan 2021 DOI: 10.15252/embj.2020105164
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
ALK2 receptor kinase association with FKBP12.6 is structurally conserved with the ALK2-FKBP12 complex Biomedicines, 9 Jan 2021 DOI: 10.3390/biomedicines9020129
Structural characterisation of a novel GPVI nanobody-complex reveals a biologically active domain-swapped GPVI dimer Blood, Jan 2021 DOI: 10.1182/blood.2020009440
Structure of the complete dimeric human GDAP1 core domain provides insights into ligand binding and clustering of disease mutations Frontiers In Molecular Biosciences, 7 Jan 2021 DOI: 10.3389/fmolb.2020.631232
Journal Paper B21-High Throughput SAXS 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
A tetrameric assembly of saposin a: increasing structural diversity in lipid transfer proteins Contact, 4 Jan 2021 DOI: 10.1177/25152564211052382
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- 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
- 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
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- 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
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- [Science Highlight] Diamond Light Source, "A new strategy to block HIV's chemokine receptor CCR5" (2021)
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- Julien Orlans, Carole Vincent-Monegat, Isabelle Rahioui, Catherine Sivignon, Agata Butryn, Laurent Soulère, Anna Zaidman-Remy, Allen M. Orville, Abdelaziz Heddi, Pierre Aller, Pedro Da Silva, "PGRP-LB: An inside view into the mechanism of the amidase reaction", International Journal Of Molecular Sciences, 22 (2021), DOI: 10.3390/ijms22094957
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- 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
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- Thomas Zacharchenko, Stephanie Wright, "Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone", Iucrj, 8 (2021), DOI: 10.1107/S2052252520015754
- Sabrina R. Mackinnon, Tobias Krojer, William R. Foster, Laura Diaz-Saez, Manshu Tang, Kilian V. M. Huber, Frank Von Delft, Kent Lai, Paul Brennan, Gustavo Arruda Bezerra, Wyatt W. Yue, "Fragment screening reveals starting points for rational design of galactokinase 1 inhibitors to treat classic galactosemia", Acs Chemical Biology, 152 (2021), DOI: 10.1021/acschembio.0c00498
- 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
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- Nur Zazarina Ramly, Samuel R. Dix, Sergey N. Ruzheinikov, Svetlana E. Sedelnikova, Patrick J. Baker, Yock-Ping Chow, Fiona M. Tomley, Damer P. Blake, Kiew-Lian Wan, Sheila Nathan, David W. Rice, "The structure of a major surface antigen SAG19 from Eimeria tenella unifies the Eimeria SAG family", Communications Biology, 4 (2021), DOI: 10.1038/s42003-021-01904-w
- Mathias Wendt, Rosa Bellavita, Alan Gerber, Nina-Louisa Efrém, Thirza Van Ramshorst, Nicholas M. Pearce, Paul R. J. Davey, Isabel Everard, Mercedes Vazquez-Chantada, Elisabetta Chiarpari, Paolo Grieco, Sven Hennig, Tom N. Grossmann, "Bicyclic β‐sheet mimetics that target the transcriptional coactivator β‑catenin and inhibit Wnt signaling", Angewandte Chemie International Edition (2021), DOI: 10.1002/anie.202102082
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- 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
- Duncan E. Scott, Nicola J. Francis-Newton, May E. Marsh, Anthony G. Coyne, Gerhard Fischer, Tommaso Moschetti, Andrew R. Bayly, Timothy D. Sharpe, Kalina T. Haas, Lorraine Barber, Chiara R. Valenzano, Rajavel Srinivasan, David J. Huggins, Miyoung Lee, Amy Emery, Bryn Hardwick, Matthias Ehebauer, Claudio Dagostin, Alessandro Esposito, Luca Pellegrini, Trevor Perrior, Grahame Mckenzie, Tom L. Blundell, Marko Hyvonen, John Skidmore, Ashok R. Venkitaraman, Chris Abell, "A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death", Cell Chemical Biology, 66 (2021), DOI: 10.1016/j.chembiol.2021.02.006
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- Gianni Chessari, Ian R. Hardcastle, Jong Sook Ahn, Burcu Anil, Elizabeth Anscombe, Ruth H. Bawn, Luke D. Bevan, Timothy J. Blackburn, Ildiko Buck, Celine Cano, Benoit Carbain, Juan Castro, Ben Cons, Sarah J. Cully, Jane A. Endicott, Lynsey Fazal, Bernard T. Golding, Roger J. Griffin, Karen Haggerty, Suzannah J. Harnor, Keisha Hearn, Stephen Hobson, Rhian S. Holvey, Steven Howard, Claire E. Jennings, Christopher N. Johnson, John Lunec, Duncan C. Miller, David R. Newell, Martin E. M. Noble, Judith Reeks, Charlotte H. Revill, Christiane Riedinger, Jeffrey D. St. Denis, Emiliano Tamanini, Huw Thomas, Neil T. Thompson, Mladen Vinković, Stephen R. Wedge, Pamela A. Williams, Nicola E. Wilsher, Bian Zhang, Yan Zhao, "Structure-based design of potent and orally active isoindolinone inhibitors of MDM2-p53 protein–protein interaction", Journal Of Medicinal Chemistry (2021), DOI: 10.1021/acs.jmedchem.0c02188
- Jeroen P. M. Vrancken, Hiroki Noguchi, Kam Y. J. Zhang, Jeremy R. H. Tame, Arnout R. D. Voet, "The symmetric designer protein Pizza as a scaffold for metal coordination", Proteins: Structure, Function, And Bioinformatics, 134 (2021), DOI: 10.1002/prot.26072
- Martina Durcik, Ákos Nyerges, Žiga Skok, Darja Gramec Skledar, Jurij Trontelj, Nace Zidar, Janez Ilaš, Anamarija Zega, Cristina D. Cruz, Päivi Tammela, Martin Welin, Yengo R. Kimbung, Dorota Focht, Ondřej Benek, Tamás Révész, Gábor Draskovits, Petra Éva Szili, Lejla Daruka, Csaba Pál, Danijel Kikelj, Lucija Peterlin Mašič, Tihomir Tomašič, "New dual ATP-competitive inhibitors of bacterial DNA gyrase and topoisomerase IV active against ESKAPE pathogens", European Journal Of Medicinal Chemistry, 213 (2021), DOI: 10.1016/j.ejmech.2021.113200
- [Thesis] Harry Williams, "Structural characterisation of the human innate immune proteins FIBCD1 and surfactant proteins A and D" (2021)
- Kyriacos C. Nicolaou, Saiyong Pan, Kiran K. Pulukuri, Qiuji Ye, Stephan Rigol, Rohan D. Erande, Dionisios Vourloumis, Bogusław P. Nocek, Stefan Munneke, Joseph Lyssikatos, Amanda Valdiosera, Christine Gu, Baiwei Lin, Hetal Sarvaiaya, Jose Trinidad, Joseph Sandoval, Christina Lee, Mikhail Hammond, Monette Aujay, Nicole Taylor, Marybeth Pysz, James W. Purcell, Julia Gavrilyuk, "Design, synthesis, and biological evaluation of tubulysin analogues, linker-drugs, and antibody–drug conjugates, insights into structure–activity relationships, and tubulysin–tubulin binding derived from X-ray crystallographic analysis", The Journal Of Organic Chemistry (2021), DOI: 10.1021/acs.joc.0c02755
- Morena Miciaccia, Benny Danilo Belviso, Mariaclara Iaselli, Gino Cingolani, Savina Ferorelli, Marianna Cappellari, Paola Loguercio Polosa, Maria Grazia Perrone, Rocco Caliandro, Antonio Scilimati, "Three-dimensional structure of human cyclooxygenase (hCOX)-1", Scientific Reports, 11 (2021), DOI: 10.1038/s41598-021-83438-z
- Diego A. Leonardo, Italo A. Cavini, Fernanda A. Sala, Deborah C. Mendonça, Higor V. D. Rosa, Patricia S. Kumagai, Edson Crusca Jr, Napoleao F. Valadares, Ivo A. Marques, Jose Brandao-Neto, Claudia E. Munte, Hans R. Kalbitzer, Nicolas Soler, Isabel Uson, Ingemar André, Ana P. U. Araujo, Humberto D'Muniz Pereira, Richard C. Garratt, "Orientational ambiguity in septin coiled coils and its structural basis", Journal Of Molecular Biology, 254 (2021), DOI: 10.1016/j.jmb.2021.166889
- Domenico Loreto, Giarita Ferraro, Antonello Merlino, "Unusual structural features in the adduct of dirhodium tetraacetate with lysozyme", International Journal Of Molecular Sciences, 22 (2021), DOI: 10.3390/ijms22031496
- 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
- [Thesis] Jack Bradley-Clarke, "Elucidating shell protein-enzyme interactions within the bacterial propanediol utilisation microcompartment" (2021)
- Nilakhi Poddar, Consuelo Badilla, Shadi Maghool, Thomas H. Osborne, Joanne M. Santini, Megan J. Maher, "Structural and functional investigation of the periplasmic arsenate-binding protein ArrX from Chrysiogenes arsenatis", Biochemistry (2021), DOI: 10.1021/acs.biochem.0c00555
- 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
- Tania Filipa Custodio, Peter Aasted Paulsen, Kelly May Frain, Bjorn Panyella Pedersen, "Structural comparison of GLUT1 to GLUT3 reveal transport regulation mechanism in sugar porter family", Life Science Alliance, 4 (2021), DOI: 10.26508/lsa.202000858
- 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
- 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
- Vinayak Sadasivam Tumuluri, Vrunda Rajgor, Shuang-Yong Xu, Om Prakash Chouhan, Kayarat Saikrishnan, "Mechanism of DNA cleavage by the endonuclease SauUSI: a major barrier to horizontal gene transfer and antibiotic resistance in Staphylococcus aureus", Nucleic Acids Research, 4 (2021), DOI: 10.1093/nar/gkab042
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- 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
- 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
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- 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
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- 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
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- 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
- Sora Yamaguchi, Naoki Sunagawa, Kaori Matsuyama, Mikako Tachioka, Erika Hirota, Sachiko Takahash, Kiyohiko Igarashi, "Preparation of large-volume crystal of cellulase under microgravity to investigate the mechanism of thermal stabilization", J-Stage (2021), DOI: 10.15011/jasma.38.1.380103
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- 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
- Eleanor Williams, Elise Riesebos, Georgina Kerr, Alex N. Bullock, "ALK2 receptor kinase association with FKBP12.6 is structurally conserved with the ALK2-FKBP12 complex", Biomedicines, 9 (2021), DOI: 10.3390/biomedicines9020129
- Alexandre Slater, Ying Di, Joanne C Clark, Natalie Jasmin Jooss, Eleyna M Martin, Fawaz Obaidullah Alenazy, Mark R. Thomas, Robert A. S. Ariëns, Andrew B. Herr, Natalie S. Poulter, Jonas Emsley, Stephen P. Watson, "Structural characterisation of a novel GPVI nanobody-complex reveals a biologically active domain-swapped GPVI dimer", Blood (2021), DOI: 10.1182/blood.2020009440
- Giang Thi Tuyet Nguyen, Aleksi Sutinen, Arne Raasakka, Gopinath Muruganandam, Remy Loris, Petri Kursula, "Structure of the complete dimeric human GDAP1 core domain provides insights into ligand binding and clustering of disease mutations", Frontiers In Molecular Biosciences, 7 (2021), DOI: 10.3389/fmolb.2020.631232
- [Thesis] Alice J. Bochel, "Structural characterisation of a carbohydrate binding domain of the human cation-independent mannose 6-phosphate/ IGF2 receptor" (2021)
- Maria Shamin, Samantha J. Spratley, Stephen C. Graham, Janet E. Deane, "A tetrameric assembly of saposin a: increasing structural diversity in lipid transfer proteins", Contact, 4 (2021), DOI: 10.1177/25152564211052382
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