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 2020 [total: 2353]
Dissecting the mechanism of (R)-3-hydroxybutyrate dehydrogenase by kinetic isotope effects, protein crystallography, and computational chemistry Acs Catalysis, Dec 2020 DOI: 10.1021/acscatal.0c04736
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural basis for targeting the folded P-loop conformation of c-MET Acs Medicinal Chemistry Letters, Dec 2020 DOI: 10.1021/acsmedchemlett.0c00392
Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites Acta Crystallographica Section D Structural Biology, 76 Dec 2020 DOI: 10.1107/S2059798320013819
Journal Paper I03-Macromolecular Crystallography
The A component (SmhA) of a tripartite pore-forming toxin from Serratia marcescens : expression, purification and crystallographic analysis Acta Crystallographica Section F Structural Biology Communications, 76 Dec 2020 DOI: 10.1107/S2053230X20013862
The fiber knob protein of human adenovirus type 49 mediates highly efficient and promiscuous infection of cancer cell lines using a novel cell entry mechanism Journal Of Virology, Dec 2020 DOI: 10.1128/JVI.01849-20
Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose:glycoprotein glucosyltransferase Structure, Dec 2020 DOI: 10.1016/j.str.2020.11.017
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Neutron spectroscopy and crystallography to understand the structure-dynamics relationship in enzymes Dec 2020
Thesis I03-Macromolecular Crystallography open access
A structure of substrate-bound Synaptojanin1 provides new insights in its mechanism and the effect of disease mutations Elife, 9 Dec 2020 DOI: 10.7554/eLife.64922
Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2 Scientific Reports, 10 Dec 2020 DOI: 10.1038/s41598-020-76307-8
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors Bioorganic & Medicinal Chemistry, 28 Dec 2020 DOI: 10.1016/j.bmc.2020.115815
Journal Paper I03-Macromolecular Crystallography
Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes Elife, 9 Dec 2020 DOI: 10.7554/eLife.62601
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structure and characterization of phosphoglucomutase 5 from Atlantic and Baltic herring - an inactive enzyme with intact substrate binding Biomolecules, 10 Dec 2020 DOI: 10.3390/biom10121631
Selective targeting of the αC and DFG-out pocket in p38 MAPK European Journal Of Medicinal Chemistry, 208 Dec 2020 DOI: 10.1016/j.ejmech.2020.112721
Journal Paper I03-Macromolecular Crystallography
Structure-function characterization of the conserved regulatory mechanism of the Escherichia coli M48 metalloprotease BepA Journal Of Bacteriology, 203 Dec 2020 DOI: 10.1128/JB.00434-20
Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases Journal Of Biological Chemistry, Nov 2020 DOI: 10.1074/jbc.RA120.015735
Structural investigations of the inhibition of Escherichia coli AmpC β-lactamase by diazabicyclooctanes Antimicrobial Agents And Chemotherapy, Nov 2020 DOI: 10.1128/AAC.02073-20
Single step syntheses of (1S)-aryl-tetrahydroisoquinolines by norcoclaurine synthases Communications Chemistry, 3 Nov 2020 DOI: 10.1038/s42004-020-00416-8
Structure of human endo-α-1,2-mannosidase (MANEA), an antiviral host-glycosylation target Proceedings Of The National Academy Of Sciences, 263 Nov 2020 DOI: 10.1073/pnas.2013620117
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Viral macrodomains: a structural and evolutionary assessment of the pharmacological potential Open Biology, 10 Nov 2020 DOI: 10.1098/rsob.200237
Structure of the helicase core of Werner helicase, a key target in microsatellite instability cancers Life Science Alliance, 4 Nov 2020 DOI: 10.26508/lsa.202000795
Structural basis of CYRI-B direct competition with Scar/WAVE complex for Rac1 Structure, Nov 2020 DOI: 10.1016/j.str.2020.11.003
Structure of a GH51 α- L -arabinofuranosidase from Meripilus giganteus : conserved substrate recognition from bacteria to fungi Acta Crystallographica Section D Structural Biology, 76 Nov 2020 DOI: 10.1107/S205979832001253X
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I23-Long wavelength MX open access
Molecular basis of inhibition of Schistosoma japonicum glutathione transferase by ellagic acid: Insights into biophysical and structural studies Molecular And Biochemical Parasitology, 240 Nov 2020 DOI: 10.1016/j.molbiopara.2020.111319
Journal Paper I03-Macromolecular Crystallography
Allomorphy as a mechanism of post-translational control of enzyme activity Nature Communications, 11 Nov 2020 DOI: 10.1038/s41467-020-19215-9
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The convergence of the hedgehog/intein fold in different protein splicing mechanisms International Journal Of Molecular Sciences, 21 Nov 2020 DOI: 10.3390/ijms21218367
Structural characterization of an unprecedented lectin-like antitumoral anti-MUC1 antibody Chemical Communications, Nov 2020 DOI: 10.1039/D0CC06349E
Journal Paper I03-Macromolecular Crystallography
The active site of magnesium chelatase Nature Plants, 104 Nov 2020 DOI: 10.1038/s41477-020-00806-9
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Structural basis of heterotetrameric assembly and disease mutations in the human cis-prenyltransferase complex Nature Communications, 11 Oct 2020 DOI: 10.1038/s41467-020-18970-z
Cryo-EM structure of the deltaretroviral intasome in complex with the PP2A regulatory subunit B56γ Nature Communications, 11 Oct 2020 DOI: 10.1038/s41467-020-18874-y
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Angiotensin‐converting enzyme open for business: structural insights into the sub‐domain dynamics The Febs Journal, Oct 2020 DOI: 10.1111/febs.15601
Structure of CYRI-B (FAM49B), a key regulator of cellular actin assembly Acta Crystallographica Section D Structural Biology, 76 Oct 2020 DOI: 10.1107/S2059798320010906
The structural basis for Z α1-antitrypsin polymerization in the liver Science Advances, 6 Oct 2020 DOI: 10.1126/sciadv.abc1370
The structure of the cysteine-rich domain of Plasmodium falciparum P113 identifies the location of the RH5 binding site Mbio, 11 Oct 2020 DOI: 10.1128/mBio.01566-20
A new soaking procedure for X-ray crystallographic structural determination of protein–peptide complexes Acta Crystallographica Section F Structural Biology Communications, 76 Oct 2020 DOI: 10.1107/S2053230X2001122X
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Hemagglutinin traits determine transmission of avian A/H10N7 influenza virus between mammals Cell Host & Microbe, 28 Oct 2020 DOI: 10.1016/j.chom.2020.08.011
Structure-function studies of key amyloid-degrading enzymes Oct 2020
Thesis B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography
A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding Biochemical Journal, Oct 2020 DOI: 10.1042/BCJ20200735
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Leishmania differentiation requires ubiquitin conjugation mediated by a UBC2-UEV1 E2 complex Plos Pathogens, 16 Oct 2020 DOI: 10.1371/journal.ppat.1008784
Influence of circular permutations on the structure and stability of a six‐fold circular symmetric designer protein Protein Science, Oct 2020 DOI: 10.1002/pro.3961
Journal Paper I03-Macromolecular Crystallography
Cannabidiol interactions with voltage-gated sodium channels Elife, 9 Oct 2020 DOI: 10.7554/eLife.58593
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural insights into the NAD+-dependent formate dehydrogenase mechanism revealed from the NADH complex and the formate NAD+ ternary complex of the Chaetomium thermophilum enzyme Journal Of Structural Biology, Oct 2020 DOI: 10.1016/j.jsb.2020.107657
Journal Paper I03-Macromolecular Crystallography
Structure of the substrate-binding domain of Plasmodium falciparum heat-shock protein 70-x Acta Crystallographica Section F Structural Biology Communications, 76 Oct 2020 DOI: 10.1107/S2053230X2001208X
Snapshots during the catalytic cycle of a histidine acid phytase reveal an induced fit structural mechanism Journal Of Biological Chemistry, Oct 2020 DOI: 10.1074/jbc.RA120.015925
Structural and functional analysis of protective antibodies targeting the threefold plateau of enterovirus 71 Nature Communications, 11 Oct 2020 DOI: 10.1038/s41467-020-19013-3
TASOR is a pseudo-PARP that directs HUSH complex assembly and epigenetic transposon control Nature Communications, 11 Oct 2020 DOI: 10.1038/s41467-020-18761-6
MX at Diamond aids drug development for motor neurone disease Oct 2020
Science Highlight I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Catalytic domain plasticity of MKK7 reveals structural mechanisms of allosteric activation and diverse targeting opportunities Cell Chemical Biology, 27 Oct 2020 DOI: 10.1016/j.chembiol.2020.07.014
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography
Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme Elife, 9 Sept 2020 DOI: 10.7554/eLife.61509
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A lysozyme with altered substrate specificity facilitates prey cell exit by the periplasmic predator Bdellovibrio bacteriovorus Nature Communications, 11 Sept 2020 DOI: 10.1038/s41467-020-18139-8
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Calcium modulates the domain flexibility and function of an α-actinin similar to the ancestral α-actinin Proceedings Of The National Academy Of Sciences, 117 Sept 2020 DOI: 10.1073/pnas.1917269117
Journal Paper I03-Macromolecular Crystallography
Identification of a superagonist variant of the immunodominant Yellow fever virus epitope NS4b 214-222 by combinatorial peptide library screening Molecular Immunology, 125 Sept 2020 DOI: 10.1016/j.molimm.2020.06.025
Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis Ebiomedicine, 59 Sept 2020 DOI: 10.1016/j.ebiom.2020.102980
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Dissecting the structural and functional roles of a putative metal entry site in encapsulated ferritins Journal Of Biological Chemistry, Sept 2020 DOI: 10.1074/jbc.RA120.014502
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Crystal structure of the Cenp-HIKHead-TW sub-module of the inner kinetochore CCAN complex Nucleic Acids Research, 17 Sept 2020 DOI: 10.1093/nar/gkaa772
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE Acta Crystallographica Section F Structural Biology Communications, 76 Sept 2020 DOI: 10.1107/S2053230X20010237
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structure of the human cation-independent mannose 6-phosphate/IGF2 receptor domains 7–11 uncovers the mannose 6-phosphate binding site of domain 9 Structure, Sept 2020 DOI: 10.1016/j.str.2020.08.002
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerisation Journal Of Biological Chemistry, Sept 2020 DOI: 10.1074/jbc.RA120.014780
Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F Life Science Alliance, 3 Sept 2020 DOI: 10.26508/lsa.202000883
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Catabolic reductive dehalogenase substrate complex structures underpin rational repurposing of substrate scope Microorganisms, 8 Sept 2020 DOI: 10.3390/microorganisms8091344
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Characterization and engineering of a two-enzyme system for plastics depolymerization Proceedings Of The National Academy Of Sciences, Sept 2020 DOI: 10.1073/pnas.2006753117
Selective affimers recognize the BCL‐2 family proteins BCL‐xL and MCL‐1 through non‐canonical structural motifs Chembiochem, Sept 2020 DOI: 10.1002/cbic.202000585
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structural basis of mammalian mucin processing by the human gut O-glycopeptidase OgpA from Akkermansia muciniphila Nature Communications, 11 Sept 2020 DOI: 10.1038/s41467-020-18696-y
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Biochemical and biophysical analyses of hypoxia sensing prolyl hydroxylases from Dictyostelium discoideum and Toxoplasma gondii Journal Of Biological Chemistry, Sept 2020 DOI: 10.1074/jbc.RA120.013998
MreB5 is a determinant of rod-to-helical transition in the cell-wall-less bacterium spiroplasma Current Biology, Sept 2020 DOI: 10.1016/j.cub.2020.08.093
Structures of Arabidopsis thaliana oxygen-sensing plant cysteine oxidases 4 and 5 enable targeted manipulation of their activity Proceedings Of The National Academy Of Sciences, 117 Sept 2020 DOI: 10.1073/pnas.2000206117
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Discovery of AZD9833, a potent and orally bioavailable selective estrogen receptor degrader and antagonist Journal Of Medicinal Chemistry, 63 Sept 2020 DOI: 10.1021/acs.jmedchem.0c01163
Journal Paper I03-Macromolecular Crystallography
Molecular basis for DNA repair synthesis on short gaps by mycobacterial Primase-Polymerase C Nature Communications, 11 Aug 2020 DOI: 10.1038/s41467-020-18012-8
Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown Nature Communications, 11 Aug 2020 DOI: 10.1038/s41467-020-17847-5
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
DELTEX2 C-terminal domain recognizes and recruits ADP-ribosylated proteins for ubiquitination Science Advances, 6 Aug 2020 DOI: 10.1126/sciadv.abc0629
Leveraging an open science drug discovery model to develop CNS penetrant ALK2 inhibitors for the treatment of diffuse intrinsic pontine glioma Journal Of Medicinal Chemistry, Aug 2020 DOI: 10.1021/acs.jmedchem.0c01199
Pentavalent sialic acid conjugates block coxsackievirus A24 variant and human adenovirus type 37 – viruses that cause highly contagious eye infections Acs Chemical Biology, Aug 2020 DOI: 10.1021/acschembio.0c00446
Fragment based protein‐protein interaction stabilizers via imine‐based tethering Angewandte Chemie International Edition, Aug 2020 DOI: 10.1002/anie.202008585
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A synthetic synaptic organizer protein restores glutamatergic neuronal circuits Science, Aug 2020 DOI: 10.1126/science.abb4853
Mutational analysis of linalool dehydratase-isomerase (LinD) suggests alcohol and alkene transformations are catalyzed using non-covalent mechanisms Acs Catalysis, Aug 2020 DOI: 10.1021/acscatal.0c02958
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Key role of quinone in the mechanism of respiratory complex I Nature Communications, 11 Aug 2020 DOI: 10.1038/s41467-020-17957-0
Mining public domain data to develop selective DYRK1A inhibitors Acs Medicinal Chemistry Letters, 11 Aug 2020 DOI: 10.1021/acsmedchemlett.0c00279
Neutralizing nanobodies bind SARS-CoV-2 spike RBD and block interaction with ACE2 Nature Structural & Molecular Biology, 21 Jul 2020 DOI: 10.1038/s41594-020-0469-6
Structural effects of the highly protective V127 polymorphism on human prion protein Communications Biology, 3 Jul 2020 DOI: 10.1038/s42003-020-01126-6
Screening of a custom-designed acid fragment library identifies 1-phenylpyrroles and 1-phenylpyrrolidines as inhibitors of Notum carboxylesterase activity Journal Of Medicinal Chemistry, Jul 2020 DOI: 10.1021/acs.jmedchem.0c00660
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Multiparameter kinetic analysis for covalent fragment optimization using quantitative irreversible tethering (qIT) Chembiochem, Jul 2020 DOI: 10.1002/cbic.202000457
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Crystal structure and interaction studies of human DHTKD1 provide insight into a mitochondrial megacomplex in lysine catabolism Iucrj, 7 Jul 2020 DOI: 10.1107/S205225252000696X
Using a fragment-based approach to identify alternative chemical scaffolds targeting dihydrofolate reductase from mycobacterium tuberculosis Acs Infectious Diseases, Jul 2020 DOI: 10.1021/acsinfecdis.0c00263
Journal Paper I03-Macromolecular Crystallography
Substrate engagement and catalytic mechanisms of N-acetylglucosaminyltransferase V Acs Catalysis, Jul 2020 DOI: 10.1021/acscatal.0c02222
Intrahepatic heteropolymerization of M and Z alpha-1-antitrypsin Jci Insight, 5 Jul 2020 DOI: 10.1172/jci.insight.135459
Discovery of a heme-binding domain in a neuronal voltage-gated potassium channel Journal Of Biological Chemistry, Jul 2020 DOI: 10.1074/jbc.RA120.014150
Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases Rsc Chemical Biology, 25 Jul 2020 DOI: 10.1039/D0CB00045K
Structural basis for the neutralization of SARS-CoV-2 by an antibody from a convalescent patient Nature Structural & Molecular Biology, 20 Jul 2020 DOI: 10.1038/s41594-020-0480-y
Functional and structural characterization of PII‐like protein CutA does not support involvement in heavy metal tolerance and hints at a small‐molecule carrying/signaling role The Febs Journal, 276 Jul 2020 DOI: 10.1111/febs.15464
A nucleotidyltransferase toxin inhibits growth of Mycobacterium tuberculosis through inactivation of tRNA acceptor stems Science Advances, 6 Jul 2020 DOI: 10.1126/sciadv.abb6651
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
CD4+ T cells recognize conserved influenza a epitopes through shared patterns of V-gene usage and complementary biochemical features Cell Reports, 32 Jul 2020 DOI: 10.1016/j.celrep.2020.107885
The molecular basis of thioalcohol production in human body odour Scientific Reports, 10 Jul 2020 DOI: 10.1038/s41598-020-68860-z
Diversification of DNA-binding specificity by permissive and specificity-switching mutations in the ParB/Noc protein family Cell Reports, 32 Jul 2020 DOI: 10.1016/j.celrep.2020.107928
Manno-epi-cyclophellitols enable activity-based protein profiling of human α-mannosidases and discovery of new golgi mannosidase II inhibitors Journal Of The American Chemical Society, Jul 2020 DOI: 10.1021/jacs.0c03880
Structural basis of SALM3 dimerization and synaptic adhesion complex formation with PTPσ Scientific Reports, 10 Jul 2020 DOI: 10.1038/s41598-020-68502-4
High resolution crystal structures of the botulinum neurotoxin binding domains from subtypes A5 and A6 Febs Open Bio, Jul 2020 DOI: 10.1002/2211-5463.12931
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structure of Merkel cell polyomavirus capsid and interaction with its glycosaminoglycan attachment receptor Journal Of Virology, Jul 2020 DOI: 10.1128/JVI.01664-19
An embedded lipid in the multidrug transporter LmrP suggests a mechanism for polyspecificity Nature Structural & Molecular Biology, 10 Jul 2020 DOI: 10.1038/s41594-020-0464-y
Journal Paper I03-Macromolecular Crystallography
Glypicans shield the Wnt lipid moiety to enable signalling at a distance Nature, 423 Jul 2020 DOI: 10.1038/s41586-020-2498-z
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase Journal Of Antimicrobial Chemotherapy, 22 Jul 2020 DOI: 10.1093/jac/dkaa286
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Enzymatic C–H activation of aromatic compounds through CO2 fixation Nature Chemical Biology, 531 Jul 2020 DOI: 10.1038/s41589-020-0603-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
D-phenylglycine aminotransferase (D-PhgAT) – substrate scope and structural insights of a stereo-inverting biocatalyst used in the preparation of aromatic amino acids Catalysis Science & Technology, Jul 2020 DOI: 10.1039/D0CY01391A
Structural basis of semaphorin‐plexin cis interaction The Embo Journal, 58 June 2020 DOI: 10.15252/embj.2019102926
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Substrate plasticity of a fungal peptide α-N-methyltransferase Acs Chemical Biology, June 2020 DOI: 10.1021/acschembio.0c00237
Mining the PDB for tractable cases where X-ray crystallography combined with fragment screens can be used to systematically design protein-protein inhibitors. Two test cases illustrated by IL1β-IL1R and p38α-TAB1 complexes Journal Of Medicinal Chemistry, June 2020 DOI: 10.1021/acs.jmedchem.0c00403
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-16983-2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Crystal structure of Exotoxin A from Aeromonas pathogenic species Toxins, 12 June 2020 DOI: 10.3390/toxins12060397
Repulsive guidance molecules lock growth differentiation factor 5 in an inhibitory complex Proceedings Of The National Academy Of Sciences, 22 June 2020 DOI: 10.1073/pnas.2000561117
Partial catalytic Cys oxidation of human GAPDH Wellcome Open Research, 5 June 2020 DOI: 10.12688/wellcomeopenres.15893.2
The receptor PTPRU is a redox sensitive pseudophosphatase Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-17076-w
Structural insight into the formation of lipoprotein-β-barrel complexes Nature Chemical Biology, 15 June 2020 DOI: 10.1038/s41589-020-0575-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Factor XII and kininogen asymmetric assembly with gC1qR/C1QBP/P32 is governed by allostery Blood, June 2020 DOI: 10.1182/blood.2020004818
Journal Paper I03-Macromolecular Crystallography
Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification Nucleic Acids Research, 6 June 2020 DOI: 10.1093/nar/gkaa539
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Crystal structures of the GH18 domain of the bifunctional peroxiredoxin–chitinase CotE from Clostridium difficile Acta Crystallographica Section F Structural Biology Communications, 76 June 2020 DOI: 10.1107/S2053230X20006147
Structural basis of the dominant inheritance of hypermethioninemia associated with the Arg264His mutation in the MAT1A gene Acta Crystallographica Section D Structural Biology, 76 June 2020 DOI: 10.1107/S2059798320006002
An evolutionary path to altered cofactor specificity in a metalloenzyme Nature Communications, 11 June 2020 DOI: 10.1038/s41467-020-16478-0
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Bicyclic boronates as potent inhibitors of AmpC, the class C β-Lactamase from Escherichia coli Biomolecules, 10 June 2020 DOI: 10.3390/biom10060899
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural basis for the activation and target site specificity of CDC7 kinaser Structure, June 2020 DOI: 10.1016/j.str.2020.05.010
Antitoxin autoregulation of M. tuberculosis toxin-antitoxin expression through negative cooperativity arising from multiple inverted repeat sequences Biochemical Journal, June 2020 DOI: 10.1042/BCJ20200368
T cell receptor interactions with human leukocyte antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4 Journal Of Biological Chemistry, June 2020 DOI: 10.1074/jbc.RA120.014016
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
A baculoviral system for the production of human β-glucocerebrosidase enables atomic resolution analysis Acta Crystallographica Section D Structural Biology, 76 June 2020 DOI: 10.1107/S205979832000501X
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structures of hyperstable ancestral haloalkane dehalogenases show restricted conformational dynamics Computational And Structural Biotechnology Journal, June 2020 DOI: 10.1016/j.csbj.2020.06.021
Conformational heterogeneity of Savinase from NMR, HDX-MS and X-ray diffraction analysis Peerj, 8 June 2020 DOI: 10.7717/peerj.9408
Macrocycle synthesis strategy based on step-wise "adding and reacting" three components enables screening of large combinatorial libraries Chemical Science, June 2020 DOI: 10.1039/D0SC01944E
Characterization and applications of a Crimean-Congo hemorrhagic fever virus nucleoprotein-specific Affimer: Inhibitory effects in viral replication and development of colorimetric diagnostic tests Plos Neglected Tropical Diseases, 14 June 2020 DOI: 10.1371/journal.pntd.0008364
Neutralisation of SARS-CoV-2 by destruction of the prefusion Spike Cell Host & Microbe, June 2020 DOI: 10.1016/j.chom.2020.06.010
Two novel fish paralogs provide insights into the Rid family of imine deaminases active in pre-empting enamine/imine metabolic damage Scientific Reports, 10 June 2020 DOI: 10.1038/s41598-020-66663-w
Methionine adenosyltransferase structure and function studies: the novel role of a gating loop and a disease-causing residue in enzyme catalysis June 2020
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Application of atypical acetyl-lysine methyl mimetics in the development of selective inhibitors of the bromodomain-containing protein 7 (BRD7)/bromodomain-containing protein 9 (BRD9) bromodomains Journal Of Medicinal Chemistry, 63 June 2020 DOI: 10.1021/acs.jmedchem.0c00075
Journal Paper I03-Macromolecular Crystallography
Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chemical Science, May 2020 DOI: 10.1039/D0SC01232G
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Lig v 1 structure and the inflammatory response to the Ole e 1 protein family Allergy, May 2020 DOI: 10.1111/all.14351
Insights into herpesvirus assembly from the structure of the pUL7:pUL51 complex Elife, 9 May 2020 DOI: 10.7554/eLife.53789
Targeting ALK2: An open science approach to developing therapeutics for the treatment of diffuse intrinsic pontine glioma Journal Of Medicinal Chemistry, May 2020 DOI: 10.1021/acs.jmedchem.0c00395
Asymmetric synthesis of primary amines catalyzed by thermotolerant fungal reductive aminases Chemical Science, 11 May 2020 DOI: 10.1039/D0SC02253E
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Crystal structure of geranylgeranyl pyrophosphate synthase (CrtE) involved in cyanobacterial terpenoid biosynthesis Frontiers In Plant Science, 11 May 2020 DOI: 10.3389/fpls.2020.00589
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Purification and structural characterization of aggregation-prone human TDP-43 involved in neurodegenerative diseases Iscience, May 2020 DOI: 10.1016/j.isci.2020.101159
Diarylethene moiety as an enthalpy-entropy switch: photoisomerizable stapled peptides for modulating p53/MDM2 interaction Organic & Biomolecular Chemistry, 113 May 2020 DOI: 10.1039/D0OB00831A
Protein-protein interactions involved in copper homeostasis, oxidative aging and neurodegenerative disease May 2020 DOI: 10.11606/T.75.2020.tde-20052020-145630
The type 2 diabetes gene product STARD10 is a phosphoinositide binding protein that controls insulin secretory granule biogenesis Molecular Metabolism, May 2020 DOI: 10.1016/j.molmet.2020.101015
Alkynyl benzoxazines and dihydroquinazolines as cysteine targeting covalent warheads and their application in identification of selective irreversible kinase inhibitors Journal Of The American Chemical Society, May 2020 DOI: 10.1021/jacs.9b13391
The architecture of EMC reveals a path for membrane protein insertion Elife, 9 May 2020 DOI: 10.7554/eLife.57887
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Restriction endonucleases that cleave RNA/DNA heteroduplexes bind dsDNA in A-like conformation Nucleic Acids Research, 312 May 2020 DOI: 10.1093/nar/gkaa403
PrkA controls peptidoglycan biosynthesis through the essential phosphorylation of ReoM Elife, 9 May 2020 DOI: 10.7554/eLife.56048
Blockade of oncogenic NOTCH1 with the SERCA inhibitor CAD204520 in T cell acute lymphoblastic leukemia Cell Chemical Biology, May 2020 DOI: 10.1016/j.chembiol.2020.04.002
Discovery of an allosteric binding site in kinetoplastid methionyl-tRNA synthetase Acs Infectious Diseases, Apr 2020 DOI: 10.1021/acsinfecdis.9b00453
Fragment-based design of Mycobacterium tuberculosis InhA inhibitors Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.0c00007
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Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine Biochemical Journal, 477 Apr 2020 DOI: 10.1042/BCJ20200128
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Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch Rna, Apr 2020 DOI: 10.1261/rna.074898.120
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CdbA is a DNA-binding protein and c-di-GMP receptor important for nucleoid organization and segregation in Myxococcus xanthus Nature Communications, 11 Apr 2020 DOI: 10.1038/s41467-020-15628-8
Structural basis for DNA damage-induced phosphoregulation of MDM2 RING domain Nature Communications, 11 Apr 2020 DOI: 10.1038/s41467-020-15783-y
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Inter-α-inhibitor heavy chain-1 has an integrin-like 3D structure mediating immune regulatory activities and matrix stabilization during ovulation Journal Of Biological Chemistry, Apr 2020 DOI: 10.1074/jbc.RA119.011916
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Structure of the Mycobacterium smegmatis α-maltose-1-phosphate synthase GlgM Acta Crystallographica Section F Structural Biology Communications, 76 Apr 2020 DOI: 10.1107/S2053230X20004343
Molecular basis of ALK1-mediated signalling by BMP9/BMP10 and their prodomain-bound forms Nature Communications, 11 Apr 2020 DOI: 10.1038/s41467-020-15425-3
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The crystal structure of a biological insulated transmembrane molecular wire Cell, Apr 2020 DOI: 10.1016/j.cell.2020.03.032
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Achieving in vivo target depletion through the discovery and optimization of benzimidazolone BCL6 degraders Journal Of Medicinal Chemistry, Apr 2020 DOI: 10.1021/acs.jmedchem.9b02076
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Revisiting high-resolution crystal structure of Phormidium rubidum phycocyanin Photosynthesis Research, 1556 Apr 2020 DOI: 10.1007/s11120-020-00746-7
Benzylaminoethyureido-tailed benzenesulfonamides: design, synthesis, kinetic and X-ray investigations on human carbonic anhydrases International Journal Of Molecular Sciences, 21 Apr 2020 DOI: 10.3390/ijms21072560
Understanding the inhibition and post-translational modification of soluble CLIC1 and its structural homologs Apr 2020
Thesis I03-Macromolecular Crystallography
Fucosidases from the human gut symbiont Ruminococcus gnavus Cellular And Molecular Life Sciences, 474 Apr 2020 DOI: 10.1007/s00018-020-03514-x
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Crystal structure of DRIK1, a stress-responsive receptor-like pseudokinase, reveals the molecular basis for the absence of ATP binding Bmc Plant Biology, 20 Apr 2020 DOI: 10.1186/s12870-020-2328-3
Mutant ACVR1 arrests glial cell differentiation to drive tumorigenesis in pediatric gliomas Cancer Cell, 37 Mar 2020 DOI: 10.1016/j.ccell.2020.02.002
The kalimantacin polyketide antibiotics inhibit fatty acid biosynthesis in Staphylococcus aureus by targeting the enoyl-acyl carrier protein binding site of FabI Angewandte Chemie International Edition, Mar 2020 DOI: 10.1002/anie.201915407
ACE-domain selectivity extends beyond direct interacting residues at the active site Biochemical Journal, Mar 2020 DOI: 10.1042/BCJ20200060
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Extracellular alpha/beta-hydrolase from Paenibacillus species shares structural and functional homology to Tobacco Salicylic Acid Binding Protein 2 Journal Of Structural Biology, Mar 2020 DOI: 10.1016/j.jsb.2020.107496
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Drosophila OTK is a glycosaminoglycan-binding protein with high conformational flexibility Structure, Mar 2020 DOI: 10.1016/j.str.2020.02.008
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A receptor for the complement regulator factor H increases transmission of trypanosomes to tsetse flies Nature Communications, 11 Mar 2020 DOI: 10.1038/s41467-020-15125-y
The predictive power of data-processing statistics Iucrj, 7 Mar 2020 DOI: 10.1107/S2052252520000895
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Robust de novo-designed homotetrameric coiled coils Biochemistry, Mar 2020 DOI: 10.1021/acs.biochem.0c00082
Lead optimization of phthalazinone phosphodiesterase inhibitors as novel antitrypanosomal compounds Journal Of Medicinal Chemistry, Mar 2020 DOI: 10.1021/acs.jmedchem.9b00985
3-Oxo-β-sultam as a sulfonylating chemotype for inhibition of serine hydrolases and activity-based protein profiling Acs Chemical Biology, Mar 2020 DOI: 10.1021/acschembio.0c00090
Structural and kinetic characterization of Trypanosoma congolense pyruvate kinase Molecular And Biochemical Parasitology, 236 Mar 2020 DOI: 10.1016/j.molbiopara.2020.111263
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Structural basis for centromere maintenance by Drosophila CENP ‐A chaperone CAL 1 The Embo Journal, 7 Mar 2020 DOI: 10.15252/embj.2019103234
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Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization Acta Crystallographica Section F Structural Biology Communications, 76 Mar 2020 DOI: 10.1107/S2053230X20001466
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Structural basis of mammalian high-mannose N-glycan processing by human gut Bacteroides Nature Communications, 11 Feb 2020 DOI: 10.1038/s41467-020-14754-7
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An unexpected co-crystal structure of the calpain PEF(S) domain with Hfq reveals a potential chaperone function of Hfq Acta Crystallographica Section F Structural Biology Communications, 76 Feb 2020 DOI: 10.1107/S2053230X20001181
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Structure-based design and pharmacokinetic optimization of covalent allosteric inhibitors of the mutant GTPase KRAS G12C Journal Of Medicinal Chemistry, Feb 2020 DOI: 10.1021/acs.jmedchem.9b01720
HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation Nature, Feb 2020 DOI: 10.1038/s41586-020-2013-6
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Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4) Biochemical Journal, Feb 2020 DOI: 10.1042/BCJ20190826
Crystal structures of the two domains that constitute the Plasmodium vivax p43 protein Acta Crystallographica Section D Structural Biology, 76 Feb 2020 DOI: 10.1107/S2059798319016413
Iron biomineral growth from the initial nucleation seed in L‐ferritin Chemistry – A European Journal, Feb 2020 DOI: 10.1002/chem.202000064
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Macrocyclic peptides uncover a novel binding mode for reversible inhibitors of LSD1 Acs Omega, Feb 2020 DOI: 10.1021/acsomega.9b03493
Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids Nature Chemical Biology, 23 Feb 2020 DOI: 10.1038/s41589-019-0460-x
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Structures of SALSA/DMBT1 SRCR domains reveal the conserved ligand-binding mechanism of the ancient SRCR fold Life Science Alliance, 3 Feb 2020 DOI: 10.26508/lsa.201900502
Conformational flexibility within the small domain of human serine racemase Acta Crystallographica Section F Structural Biology Communications, 76 Feb 2020 DOI: 10.1107/S2053230X20001193
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The thermodynamic profile and molecular interactions of a C(9)-cytisine derivative-binding acetylcholine-binding protein from Aplysia californica Acta Crystallographica Section F Structural Biology Communications, 76 Feb 2020 DOI: 10.1107/S2053230X20001168
Targeting the Class A carbapenemase GES-5 via virtual screening Biomolecules, 10 Feb 2020 DOI: 10.3390/biom10020304
High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation Nature Communications, 11 Feb 2020 DOI: 10.1038/s41467-020-14847-3
Discovery of a bromodomain and extraterminal inhibitor with a low predicted human dose through synergistic use of encoded library technology and fragment screening Journal Of Medicinal Chemistry, Jan 2020 DOI: 10.1021/acs.jmedchem.9b01670
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Glutathione facilitates enterovirus assembly by binding at a druggable pocket Communications Biology, 3 Jan 2020 DOI: 10.1038/s42003-019-0722-x
Structural basis of teneurin-latrophilin interaction in repulsive guidance of migrating neurons Cell, Jan 2020 DOI: 10.1016/j.cell.2019.12.014
FAMIN is a multifunctional purine enzyme enabling the purine nucleotide cycle Cell, 180 Jan 2020 DOI: 10.1016/j.cell.2019.12.017
Routes of iron entry into, and exit from, the catalytic ferroxidase sites of the prokaryotic ferritin Syn Ftn Dalton Transactions, 78 Jan 2020 DOI: 10.1039/C9DT03570B
DIX domain polymerization drives assembly of plant cell polarity complexes Cell, Jan 2020 DOI: 10.1016/j.cell.2020.01.011
Structure and mechanism of bactericidal mammalian perforin-2, an ancient agent of innate immunity Science Advances, 6 Jan 2020 DOI: 10.1126/sciadv.aax8286
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Chain alignment of collagen I deciphered using computationally designed heterotrimers Nature Chemical Biology, 27 Jan 2020 DOI: 10.1038/s41589-019-0435-y
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The biosynthetic pathway of the benzoxazole in nataxazole proceeds via an unstable ester and has synthetic utility Angewandte Chemie International Edition, Jan 2020 DOI: 10.1002/anie.201915685
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Targeting cavity-creating p53 cancer mutations with small-molecule stabilizers: the Y220X paradigm Acs Chemical Biology, Jan 2020 DOI: 10.1021/acschembio.9b00748
Design of new disubstituted imidazo[1,2- b ]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation Journal Of Enzyme Inhibition And Medicinal Chemistry, 35 Jan 2020 DOI: 10.1080/14756366.2020.1825408
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