Instruments by Science Group
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I04-1 Contact
Beamline Phone Number:
+44 (0) 1235 778979
Principal Beamline Scientist:
Frank von Delft
Tel: +44 (0) 1235 778997
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
I04-1 Fixed wavelength MX
Status: Operational
Beamsize: 60 x 50
Detector: Eiger2 XE 9M
Wavelength: 0.92Å (fixed)
Energy: 13.445 keV
Detector: Eiger2 XE 9M
Wavelength: 0.92Å (fixed)
Energy: 13.445 keV
These publications are based on data gathered on beamline I04-1. If you are aware of any errors or publications that should be listed here, please send details to [email protected].
77 items found for 2022 [total: 1244]
Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint Frontiers In Molecular Biosciences, 9 Dec 2022 DOI: 10.3389/fmolb.2022.960248
Evasion of cGAS and TRIM5 defines pandemic HIV Nature Microbiology, 7 Nov 2022 DOI: 10.1038/s41564-022-01247-0
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Determinants of receptor tyrosine phosphatase homophilic adhesion: structural comparison of PTPRK and PTPRM extracellular domains Journal Of Biological Chemistry, 10 Nov 2022 DOI: 10.1016/j.jbc.2022.102750
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays Scientific Reports, 12 Nov 2022 DOI: 10.1038/s41598-022-23264-z
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Mapping ligand interactions of bromodomains BRD4 and ATAD2 with FragLites and PepLites - halogenated probes of druglike and peptide-like molecular interactions Journal Of Medicinal Chemistry, Nov 2022 DOI: 10.1021/acs.jmedchem.2c01357
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural analysis of the 2-oxoglutarate binding site of the circadian rhythm linked oxygenase JMJD5 Scientific Reports, 12 Nov 2022 DOI: 10.1038/s41598-022-24154-0
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Synthesis of a thiazole library via an iridium-catalyzed sulfur ylide insertion reaction Organic Letters, 24 Nov 2022 DOI: 10.1021/acs.orglett.2c02996
Comparing the catalytic and structural characteristics of a 'short' unspecific peroxygenase (UPO) expressed in P. pastoris and E. coli Chembiochem, Nov 2022 DOI: 10.1002/cbic.202200558
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Repositioning small molecule drugs as allosteric inhibitors of the BFT‐3 toxin from enterotoxigenic Bacteroides fragilis Protein Science, 31 Oct 2022 DOI: 10.1002/pro.4427
The role of cytochrome P450 AbyV in the final stages of abyssomicin C biosynthesis Angewandte Chemie International Edition, Oct 2022 DOI: 10.1002/anie.202213053
Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs Nature Communications, 13 Oct 2022 DOI: 10.1038/s41467-022-33736-5
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
GPC3-Unc5 receptor complex structure and role in cell migration Cell, 185 Oct 2022 DOI: 10.1016/j.cell.2022.09.025
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Non-canonical Staphylococcus aureus pathogenicity island repression Nucleic Acids Research, 2 Oct 2022 DOI: 10.1093/nar/gkac855
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
A fragment-based approach leading to the discovery of inhibitors of CK2α with a novel mechanism of action Rsc Medicinal Chemistry, 17 Sept 2022 DOI: 10.1039/D2MD00161F
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural basis of lipoprotein recognition by the bacterial Lol trafficking chaperone LolA Proceedings Of The National Academy Of Sciences, 119 Sept 2022 DOI: 10.1073/pnas.2208662119
Structure of the malaria vaccine candidate Pfs48/45 and its recognition by transmission blocking antibodies Nature Communications, 13 Sept 2022 DOI: 10.1038/s41467-022-33379-6
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Optimization of N-piperidinyl-benzimidazolone derivatives as potent and selective inhibitors of 8-oxo guanine DNA glycosylase 1 Chemmedchem, Sept 2022 DOI: 10.1002/cmdc.202200310
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Fragment-based discovery of a novel, brain penetrant, orally active HDAC2 inhibitor Acs Medicinal Chemistry Letters, Sept 2022 DOI: 10.1021/acsmedchemlett.2c00272
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
A molecular evolution algorithm for ligand design in DOCK Journal Of Computational Chemistry, 93 Sept 2022 DOI: 10.1002/jcc.26993
How a 10-epi-cubebol synthase avoids premature reaction quenching to form a tricyclic product at high purity Acs Catalysis, 148 Sept 2022 DOI: 10.1021/acscatal.2c03155
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen Nature Communications, 13 Sept 2022 DOI: 10.1038/s41467-022-32811-1
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo Proceedings Of The National Academy Of Sciences, 119 Aug 2022 DOI: 10.1073/pnas.2203167119
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Build–couple–transform: a paradigm for lead-like library synthesis with scaffold diversity Journal Of Medicinal Chemistry, 65 Aug 2022 DOI: 10.1021/acs.jmedchem.2c00897
Crystallization and preliminary structural determination of the universal stress G4LZI3 protein from Schistosoma mansoni Informatics In Medicine Unlocked, 32 Aug 2022 DOI: 10.1016/j.imu.2022.101057
Fragment libraries designed to be functionally diverse recover protein binding information more efficiently than standard structurally diverse libraries Journal Of Medicinal Chemistry, 291 Aug 2022 DOI: 10.1021/acs.jmedchem.2c01004
Molecular and in vivo studies of a glutamate-class prolyl-endopeptidase for coeliac disease therapy Nature Communications, 13 Aug 2022 DOI: 10.1038/s41467-022-32215-1
Directed evolution of an efficient and thermostable PET depolymerase Nature Catalysis, 3 Aug 2022 DOI: 10.1038/s41929-022-00821-3
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Innovative approach for a classic target: fragment screening on trypanothione reductase reveals new opportunities for drug design Frontiers In Molecular Biosciences, 9 Jul 2022 DOI: 10.3389/fmolb.2022.900882
Hijacking of the enterobactin pathway by a synthetic catechol vector designed for oxazolidinone antibiotic delivery in Pseudomonas aeruginosa Acs Infectious Diseases, Jul 2022 DOI: 10.1021/acsinfecdis.2c00202
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Emergence of immune escape at dominant SARS-CoV-2 killer T-cell epitope Cell, Jul 2022 DOI: 10.1016/j.cell.2022.07.002
Discovery of BLU-945, a reversible, potent, and wild-type-sparing next-generation EGFR mutant inhibitor for treatment-resistant non-small-cell lung cancer Journal Of Medicinal Chemistry, 5 Jul 2022 DOI: 10.1021/acs.jmedchem.2c00704
Small-molecule activation of OGG1 increases oxidative DNA damage repair by gaining a new function Science, 376 June 2022 DOI: 10.1126/science.abf8980
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structural analysis and development of notum fragment screening hits Acs Chemical Neuroscience, June 2022 DOI: 10.1021/acschemneuro.2c00325
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Multitarget, selective compound design yields potent inhibitors of a kinetoplastid pteridine reductase 1 Journal Of Medicinal Chemistry, 51 June 2022 DOI: 10.1021/acs.jmedchem.2c00232
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
The 3D ‐structure, kinetics and dynamics of the E. coli nitroreductase NfsA with NADP+ provide glimpses of its catalytic mechanism Febs Letters, June 2022 DOI: 10.1002/1873-3468.14413
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Optimizing shape complementarity enables the discovery of potent tricyclic BCL6 inhibitors Journal Of Medicinal Chemistry, June 2022 DOI: 10.1021/acs.jmedchem.1c02174
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Sulfated glycan recognition by carbohydrate sulfatases of the human gut microbiota Nature Chemical Biology, 19 June 2022 DOI: 10.1038/s41589-022-01039-x
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
De novo design of discrete, stable 310-helix peptide assemblies Nature, 37 June 2022 DOI: 10.1038/s41586-022-04868-x
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Novel starting points for human glycolate oxidase inhibitors, revealed by crystallography-based fragment screening Frontiers In Chemistry, 10 May 2022 DOI: 10.3389/fchem.2022.844598
Discovery of novel α-carboline inhibitors of the anaplastic lymphoma kinase Acs Omega, 7 May 2022 DOI: 10.1021/acsomega.2c00507
Molecular basis for the initiation of DNA primer synthesis Nature, 43 May 2022 DOI: 10.1038/s41586-022-04695-0
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Divergent binding mode for a protozoan BRC repeat to RAD51 Biochemical Journal, May 2022 DOI: 10.1042/BCJ20220141
Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors Rsc Chemical Biology, 31 May 2022 DOI: 10.1039/D2CB00052K
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structures of nonsense-mediated mRNA decay factors UPF3B and UPF3A in complex with UPF2 reveal molecular basis for competitive binding and for neurodevelopmental disorder-causing mutation Nucleic Acids Research, 76 May 2022 DOI: 10.1093/nar/gkac421
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Advanced insights into catalytic and structural features of the zinc-dependent alcohol dehydrogenase from thauera aromatica Chembiochem, May 2022 DOI: 10.1002/cbic.202200149
Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10 Nature Communications, 13 May 2022 DOI: 10.1038/s41467-022-30111-2
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Design of a potent, selective, and brain-penetrant inhibitor of Wnt-deactivating enzyme notum by optimization of a crystallographic fragment hit Journal Of Medicinal Chemistry, May 2022 DOI: 10.1021/acs.jmedchem.2c00162
Structural characterization of Mycobacterium abscessus phosphopantetheine adenylyl transferase ligand interactions: implications for fragment-based drug design Frontiers In Molecular Biosciences, 9 May 2022 DOI: 10.3389/fmolb.2022.880432
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Essentiality of conserved amino acid residues in β-lactamase May 2022
Thesis I04-1-Macromolecular Crystallography (fixed wavelength)
Spinning sugars in antigen biosynthesis: characterization of the Coxiella burnetii and Streptomyces griseus TDP-sugar epimerases Journal Of Biological Chemistry, 11 Apr 2022 DOI: 10.1016/j.jbc.2022.101903
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase Communications Biology, 5 Apr 2022 DOI: 10.1038/s42003-022-03264-5
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
The structures of the C146A variant of the amidase from Pyrococcus horikoshii bound to glutaramide and acetamide suggest the basis of amide recognition Journal Of Structural Biology, 60 Apr 2022 DOI: 10.1016/j.jsb.2022.107859
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction Journal Of Computer-Aided Molecular Design, 14 Apr 2022 DOI: 10.1007/s10822-022-00452-7
Crystal structure of the Cys-NO modified YopH tyrosine phosphatase Biochimica Et Biophysica Acta (bba) - Proteins And Proteomics, 1870 Mar 2022 DOI: 10.1016/j.bbapap.2022.140754
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Understanding the interaction of 14‐3‐3 proteins with hDMX and hDM2: a structural and biophysical study The Febs Journal, Mar 2022 DOI: 10.1111/febs.16433
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Development of a low seroprevalence, αvβ6 integrin selective virotherapy based on human adenovirus type 10 Molecular Therapy - Oncolytics, Mar 2022 DOI: 10.1016/j.omto.2022.03.007
Studies on the reactions of biapenem with VIM metallo β-lactamases and the serine β-lactamase KPC-2 Antibiotics, 11 Mar 2022 DOI: 10.3390/antibiotics11030396
Trends in coordination of rhenium organometallic complexes in the Protein Data Bank Iucrj, 9 Mar 2022 DOI: 10.1107/S2052252522000665
Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase European Journal Of Medicinal Chemistry, 41 Mar 2022 DOI: 10.1016/j.ejmech.2022.114270
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Stabilization of the RAS:PDE6D complex is a novel strategy to inhibit RAS signaling Journal Of Medicinal Chemistry, 12 Feb 2022 DOI: 10.1021/acs.jmedchem.1c01265
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Probing the requirements for dual angiotensin-converting enzyme c-domain selective/neprilysin inhibition Journal Of Medicinal Chemistry, 297 Feb 2022 DOI: 10.1021/acs.jmedchem.1c01924
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Visualizing protein breathing motions associated with aromatic ring flipping Nature, 189 Feb 2022 DOI: 10.1038/s41586-022-04417-6
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure–activity studies and high-resolution crystal structures Chemical Science, 98 Feb 2022 DOI: 10.1039/D1SC07190D
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
An enzyme with high catalytic proficiency utilizes distal site substrate binding energy to stabilize the closed state but at the expense of substrate inhibition Acs Catalysis, Feb 2022 DOI: 10.1021/acscatal.1c05524
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Ultralarge virtual screening identifies SARS-COV-2 main protease inhibitors with broad-spectrum activity against coronaviruses Journal Of The American Chemical Society, 290 Feb 2022 DOI: 10.1021/jacs.1c08402
Structure and function of an atypical homodimeric actin capping protein from the malaria parasite Cellular And Molecular Life Sciences, 79 Feb 2022 DOI: 10.1007/s00018-021-04032-0
Journal Paper B21-High Throughput SAXS I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structure‐guided stabilization of pathogen‐derived peptide‐HLA‐E complexes using non‐natural amino acids conserves native TCR recognition European Journal Of Immunology, Feb 2022 DOI: 10.1002/eji.202149745
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The crystal structure of vaccinia virus protein E2 and perspectives on the prediction of novel viral protein folds Journal Of General Virology, 103 Jan 2022 DOI: 10.1099/jgv.0.001716
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria Proceedings Of The National Academy Of Sciences, 119 Jan 2022 DOI: 10.1073/pnas.2116022119
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Fragment-based exploration of the 14-3-3/Amot-p130 interface Current Research In Structural Biology, 4 Jan 2022 DOI: 10.1016/j.crstbi.2021.12.003
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen) European Journal Of Medicinal Chemistry, 393 Jan 2022 DOI: 10.1016/j.ejmech.2022.114105
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Development of inhibitors of SAICAR synthetase (PurC) from Mycobacterium abscessus using a fragment-based approach Acs Infectious Diseases, Jan 2022 DOI: 10.1021/acsinfecdis.1c00432
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Bicyclic picomolar OGA inhibitors enable chemoproteomic mapping of its endogenous post-translational modifications Journal Of The American Chemical Society, Jan 2022 DOI: 10.1021/jacs.1c10504
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Discovery of novel inhibitors of uridine diphosphate-n-acetylenolpyruvylglucosamine reductase (MurB) from Pseudomonas aeruginosa, an opportunistic infectious agent causing death in cystic fibrosis patients Journal Of Medicinal Chemistry, 48 Jan 2022 DOI: 10.1021/acs.jmedchem.1c01684
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Maintenance of the Shigella sonnei virulence plasmid is dependent on its repertoire and amino acid sequence of toxin:antitoxin systems Journal Of Bacteriology, Jan 2022 DOI: 10.1128/JB.00519-21
Structure of UBE2K–Ub/E3/polyUb reveals mechanisms of K48-linked Ub chain extension Nature Chemical Biology, 67 Jan 2022 DOI: 10.1038/s41589-021-00952-x
Structure and function of a family of tick-derived complement inhibitors targeting properdin Nature Communications, 13 Jan 2022 DOI: 10.1038/s41467-021-27920-2
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
- Alessandro T. Caputo, Roberta Ibba, James D. Le Cornu, Benoit Darlot, Mario Hensen, Colette B. Lipp, Gabriele Marciano, Snežana Vasiljević, Nicole Zitzmann, Pietro Roversi, "Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint", Frontiers In Molecular Biosciences, 9 (2022), DOI: 10.3389/fmolb.2022.960248
- Lorena Zuliani-Alvarez, Morten L. Govasli, Jane Rasaiyaah, Chris Monit, Stephen O. Perry, Rebecca P. Sumner, Simon Mcalpine-Scott, Claire Dickson, K. M. Rifat Faysal, Laura Hilditch, Richard J. Miles, Frederic Bibollet-Ruche, Beatrice H. Hahn, Till Boecking, Nikos Pinotsis, Leo C. James, David A. Jacques, Greg J. Towers, "Evasion of cGAS and TRIM5 defines pandemic HIV", Nature Microbiology, 7, 1762 - 1776 (2022), DOI: 10.1038/s41564-022-01247-0
- Iain Hay, Maria Shamin, Eve R. Caroe, Ahmed S. A. Mohamed, Dmitri I. Svergun, Cy M. Jeffries, Stephen C. Graham, Hayley J. Sharpe, Janet E. Deane, "Determinants of receptor tyrosine phosphatase homophilic adhesion: structural comparison of PTPRK and PTPRM extracellular domains", Journal Of Biological Chemistry, 10 (2022), DOI: 10.1016/j.jbc.2022.102750
- Olivier A. Pierrat, Manjuan Liu, Gavin W. Collie, Kartika N. Shetty, Matthew J. Rodrigues, Yann-Vai Le Bihan, Emma A. Gunnell, P. Craig Mcandrew, Mark Stubbs, Martin G. Rowlands, Norhakim Yahya, Erald Shehu, Rachel Talbot, Lisa Pickard, Benjamin R. Bellenie, Kwai-Ming J. Cheung, Ludovic Drouin, Paolo Innocenti, Hannah Woodward, Owen A. Davis, Matthew G. Lloyd, Ana Varela, Rosemary Huckvale, Fabio Broccatelli, Michael Carter, David Galiwango, Angela Hayes, Florence I. Raynaud, Christopher Bryant, Steven Whittaker, Olivia W. Rossanese, Swen Hoelder, Rosemary Burke, Rob L. M. Van Montfort, "Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays", Scientific Reports, 12 (2022), DOI: 10.1038/s41598-022-23264-z
- Gemma Davison, Mathew P. Martin, Shannon Turberville, Selma Dormen, Richard Heath, Amy B. Heptinstall, Marie Lawson, Duncan C. Miller, Yi Min Ng, James N. Sanderson, Ian Hope, Daniel Wood, Céline Cano, Jane A. Endicott, Ian R. Hardcastle, Martin E. M. Noble, Michael J. Waring, "Mapping ligand interactions of bromodomains BRD4 and ATAD2 with FragLites and PepLites - halogenated probes of druglike and peptide-like molecular interactions", Journal Of Medicinal Chemistry (2022), DOI: 10.1021/acs.jmedchem.2c01357
- Md. Saiful Islam, Marios Markoulides, Rasheduzzaman Chowdhury, Christopher J. Schofield, "Structural analysis of the 2-oxoglutarate binding site of the circadian rhythm linked oxygenase JMJD5", Scientific Reports, 12 (2022), DOI: 10.1038/s41598-022-24154-0
- Storm Hassell-Hart, Elisa Speranzini, Sirihathai Srikwanjai, Euan Hossack, S. Mark Roe, Daren Fearon, Daniel Akinbosede, Stephen Hare, John Spencer, "Synthesis of a thiazole library via an iridium-catalyzed sulfur ylide insertion reaction", Organic Letters, 24, 7924 - 7927 (2022), DOI: 10.1021/acs.orglett.2c02996
- Wendy Robinson, Tamara Mielke, Benjamin Melling, Anibal Cuetos, Alison Parkin, William Unsworth, Jared Cartwright, Gideon Grogan, "Comparing the catalytic and structural characteristics of a 'short' unspecific peroxygenase (UPO) expressed in P. pastoris and E. coli", Chembiochem (2022), DOI: 10.1002/cbic.202200558
- Ana Jimenez‐alesanco, Ulrich Eckhard, Marta Asencio Del Rio, Sonia Vega, Tibisay Guevara, Adrian Velazquez-Campoy, Francesc Xavier Gomis‐rüth, Olga Abian, "Repositioning small molecule drugs as allosteric inhibitors of the BFT‐3 toxin from enterotoxigenic Bacteroides fragilis", Protein Science, 31 (2022), DOI: 10.1002/pro.4427
- Andrew J. Devine, Alice E. Parnell, Catherine R. Back, Nicholas R. Lees, Samuel T. Johns, Ainul Z. Zulkepli, Rob Barringer, Katja Zorn, James E. M. Stach, Matthew P. Crump, Martin A. Hayes, Marc W. Van Der Kamp, Paul R. Race, Christine Willis, "The role of cytochrome P450 AbyV in the final stages of abyssomicin C biosynthesis", Angewandte Chemie International Edition (2022), DOI: 10.1002/anie.202213053
- Simon R. Green, Susan H. Davis, Sebastian Damerow, Curtis A. Engelhart, Michael Mathieson, Beatriz Baragaña, David A. Robinson, Jevgenia Tamjar, Alice Dawson, Fabio K. Tamaki, Kirsteen I. Buchanan, John Post, Karen Dowers, Sharon M. Shepherd, Chimed Jansen, Fabio Zuccotto, Ian H. Gilbert, Ola Epemolu, Jennifer Riley, Laste Stojanovski, Maria Osuna-Cabello, Esther Pérez-Herrán, María José Rebollo, Laura Guijarro López, Patricia Casado Castro, Isabel Camino, Heather C. Kim, James M. Bean, Navid Nahiyaan, Kyu Y. Rhee, Qinglan Wang, Vee Y. Tan, Helena I. M. Boshoff, Paul J. Converse, Si-Yang Li, Yong S. Chang, Nader Fotouhi, Anna M. Upton, Eric L. Nuermberger, Dirk Schnappinger, Kevin D. Read, Lourdes Encinas, Robert H. Bates, Paul G. Wyatt, Laura A. T. Cleghorn, "Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs", Nature Communications, 13 (2022), DOI: 10.1038/s41467-022-33736-5
- Onno Akkermans, Céline Delloye-Bourgeois, Claudia Peregrina, Maria Carrasquero-Ordaz, Maria Kokolaki, Miguel Berbeira-Santana, Matthieu Chavent, Florie Reynaud, Ritu Raj, Jon Agirre, Metin Aksu, Eleanor S. White, Edward Lowe, Dounia Ben Amar, Sofia Zaballa, Jiandong Huo, Irene Pakos, Patrick T. N. Mccubbin, Davide Comoletti, Raymond J. Owens, Carol V. Robinson, Valérie Castellani, Daniel Del Toro, Elena Seiradake, "GPC3-Unc5 receptor complex structure and role in cell migration", Cell, 185, 3931 - 3949.e26 (2022), DOI: 10.1016/j.cell.2022.09.025
- Laura Miguel-Romero, Mohammed Alqasmi, Julio Bacarizo, Jason A. Tan, Richard J. Cogdell, John Chen, Olwyn Byron, Gail E. Christie, Alberto Marina, José R. Penadés, "Non-canonical Staphylococcus aureus pathogenicity island repression", Nucleic Acids Research, 2 (2022), DOI: 10.1093/nar/gkac855
- Paul Brear, Claudia De Fusco, Eleanor L. Atkinson, Jessica Iegre, Nicola J. Francis-Newton, Ashok R. Venkitaraman, Marko Hyvonen, David R. Spring, "A fragment-based approach leading to the discovery of inhibitors of CK2α with a novel mechanism of action", Rsc Medicinal Chemistry, 17 (2022), DOI: 10.1039/D2MD00161F
- Elise Kaplan, Nicholas P. Greene, Abigail E. Jepson, Vassilis Koronakis, "Structural basis of lipoprotein recognition by the bacterial Lol trafficking chaperone LolA", Proceedings Of The National Academy Of Sciences, 119 (2022), DOI: 10.1073/pnas.2208662119
- Kuang-Ting Ko, Frank Lennartz, David Mekhaiel, Bora Guloglu, Arianna Marini, Danielle J. Deuker, Carole A. Long, Matthijs Jore, Kazutoyo Miura, Sumi Biswas, Matthew K. Higgins, "Structure of the malaria vaccine candidate Pfs48/45 and its recognition by transmission blocking antibodies", Nature Communications, 13 (2022), DOI: 10.1038/s41467-022-33379-6
- Olov Wallner, Armando Cázares-Körner, Emma R. Scaletti, Geoffrey Masuyer, Tove Bekkhus, Torkild Visnes, Kirill Mamonov, Florian Ortis, Thomas Lundbäck, Maria Volkova, Tobias Koolmeister, Elisée Wiita, Olga Loseva, Monica Pandey, Evert Homan, Carlos Benítez-Buelga, Jonathan Davies, Martin Scobie, Ulrika Warpman Berglund, Christina Kalderén, Pal Stenmark, Thomas Helleday, Maurice Michel, "Optimization of N-piperidinyl-benzimidazolone derivatives as potent and selective inhibitors of 8-oxo guanine DNA glycosylase 1", Chemmedchem (2022), DOI: 10.1002/cmdc.202200310
- Emiliano Tamanini, Shin Miyamura, Ildiko M. Buck, Benjamin D. Cons, Lee Dawson, Charlotte East, Takashi Futamura, Shintaro Goto, Charlotte Griffiths-Jones, Tetsuya Hashimoto, Tom D. Heightman, Shunpei Ishikawa, Hideki Ito, Yosuke Kaneko, Tatsuya Kawato, Kazumi Kondo, Naoki Kurihara, James M. Mccarthy, Yukiko Mori, Tsuyoshi Nagase, Yuichiro Nakaishi, Judith Reeks, Akimasa Sato, Patrick Schöpf, Kuninori Tai, Taichi Tamai, Dominic Tisi, Alison J.-A. Woolford, "Fragment-based discovery of a novel, brain penetrant, orally active HDAC2 inhibitor", Acs Medicinal Chemistry Letters (2022), DOI: 10.1021/acsmedchemlett.2c00272
- Lauren E. Prentis, Courtney D. Singleton, John D. Bickel, William J. Allen, Robert C. Rizzo, "A molecular evolution algorithm for ligand design in DOCK", Journal Of Computational Chemistry, 93 (2022), DOI: 10.1002/jcc.26993
- Joshua N. Whitehead, Nicole G. H. Leferink, Gajendar Komati Reddy, Colin W. Levy, Sam Hay, Eriko Takano, Nigel S. Scrutton, "How a 10-epi-cubebol synthase avoids premature reaction quenching to form a tricyclic product at high purity", Acs Catalysis, 148, 12123 - 12131 (2022), DOI: 10.1021/acscatal.2c03155
- Andrew Poole, Vijaykumar Karuppiah, Annabelle Hartt, Jaafar N. Haidar, Sylvie Moureau, Tomasz Dobrzycki, Conor Hayes, Christopher Rowley, Jorge Dias, Stephen Harper, Keir Barnbrook, Miriam Hock, Charlotte Coles, Wei Yang, Milos Aleksic, Aimee Bence Lin, Ross Robinson, Joe D. Dukes, Nathaniel Liddy, Marc Van Der Kamp, Gregory D. Plowman, Annelise Vuidepot, David K. Cole, Andrew D. Whale, Chandramouli Chillakuri, "Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen", Nature Communications, 13 (2022), DOI: 10.1038/s41467-022-32811-1
- Casper De Boer, Zachary Armstrong, Vincent A. J. Lit, Uri Barash, Gijs Ruijgrok, Ilanit Boyango, Merle M. Weitzenberg, Sybrin P. Schröder, Alexi J. C. Sarris, Nico J. Meeuwenoord, Pedro Bule, Yasmine Kayal, Neta Ilan, Jeroen D. C. Codée, Israel Vlodavsky, Herman S. Overkleeft, Gideon J. Davies, Liang Wu, "Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo", Proceedings Of The National Academy Of Sciences, 119 (2022), DOI: 10.1073/pnas.2203167119
- Mélanie Uguen, Gemma Davison, Lukas J. Sprenger, James H. Hunter, Mathew P. Martin, Shannon Turberville, Jessica Watt, Bernard T. Golding, Martin E. N. Noble, Hannah L. Stewart, Michael J. Waring, "Build–couple–transform: a paradigm for lead-like library synthesis with scaffold diversity", Journal Of Medicinal Chemistry, 65, 11322 - 11339 (2022), DOI: 10.1021/acs.jmedchem.2c00897
- Priscilla Masamba, Brandon William Weber, Bryan Trevor Sewell, Abidemi Paul Kappo, "Crystallization and preliminary structural determination of the universal stress G4LZI3 protein from Schistosoma mansoni", Informatics In Medicine Unlocked, 32 (2022), DOI: 10.1016/j.imu.2022.101057
- Anna Carbery, Rachael Skyner, Frank Von Delft, Charlotte M. Deane, "Fragment libraries designed to be functionally diverse recover protein binding information more efficiently than standard structurally diverse libraries", Journal Of Medicinal Chemistry, 291 (2022), DOI: 10.1021/acs.jmedchem.2c01004
- Laura Del Amo-Maestro, Soraia R. Mendes, Arturo Rodríguez-Banqueri, Laura Garzon-Flores, Marina Girbal, María José Rodríguez-Lagunas, Tibisay Guevara, Àngels Franch, Francisco J. Pérez-Cano, Ulrich Eckhard, F. Xavier Gomis-Rüth, "Molecular and in vivo studies of a glutamate-class prolyl-endopeptidase for coeliac disease therapy", Nature Communications, 13 (2022), DOI: 10.1038/s41467-022-32215-1
- Elizabeth L. Bell, Ross Smithson, Siobhan Kilbride, Jake Foster, Florence J. Hardy, Saranarayanan Ramachandran, Aleksander A. Tedstone, Sarah J. Haigh, Arthur A. Garforth, Philip J. R. Day, Colin Levy, Michael P. Shaver, Anthony P. Green, "Directed evolution of an efficient and thermostable PET depolymerase", Nature Catalysis, 3 (2022), DOI: 10.1038/s41929-022-00821-3
- Annarita Fiorillo, Gianni Colotti, Cécile Exertier, Anastasia Liuzzi, Francesca Seghetti, Alessandra Salerno, Jessica Caciolla, Andrea Ilari, "Innovative approach for a classic target: fragment screening on trypanothione reductase reveals new opportunities for drug design", Frontiers In Molecular Biosciences, 9 (2022), DOI: 10.3389/fmolb.2022.900882
- Lucile Moynie, Françoise Hoegy, Stefan Milenkovic, Mathilde Munier, Aurélie Paulen, Véronique Gasser, Aline L. Faucon, Nicolas Zill, James H. Naismith, Matteo Ceccarelli, Isabelle J. Schalk, Gaëtan L. A. Mislin, "Hijacking of the enterobactin pathway by a synthetic catechol vector designed for oxazolidinone antibiotic delivery in Pseudomonas aeruginosa", Acs Infectious Diseases (2022), DOI: 10.1021/acsinfecdis.2c00202
- Garry Dolton, Cristina Rius, Md Samiul Hasan, Aaron Wall, Barbara Szomolay, Enas Behiry, Thomas Whalley, Joel Southgate, Anna Fuller, Théo Morin, Katie Topley, Li Rong Tan, Philip J. R. Goulder, Owen B. Spiller, Pierre J. Rizkallah, Lucy C. Jones, Thomas R. Connor, Andrew K. Sewell, "Emergence of immune escape at dominant SARS-CoV-2 killer T-cell epitope", Cell (2022), DOI: 10.1016/j.cell.2022.07.002
- Meredith S. Eno, Jason D. Brubaker, John E. Campbell, Chris De Savi, Timothy J. Guzi, Brett D. Williams, Douglas Wilson, Kevin Wilson, Natasja Brooijmans, Joseph Kim, Ayşegül Özen, Emanuele Perola, John Hsieh, Victoria Brown, Kristina Fetalvero, Andrew Garner, Zhuo Zhang, Faith Stevison, Rich Woessner, Jatinder Singh, Yoav Timsit, Caitlin Kinkema, Clare Medendorp, Christopher Lee, Faris Albayya, Alena Zalutskaya, Stefanie Schalm, Thomas A. Dineen, "Discovery of BLU-945, a reversible, potent, and wild-type-sparing next-generation EGFR mutant inhibitor for treatment-resistant non-small-cell lung cancer", Journal Of Medicinal Chemistry, 5 (2022), DOI: 10.1021/acs.jmedchem.2c00704
- Maurice Michel, Carlos Benítez-Buelga, Patricia A. Calvo, Bishoy M. F. Hanna, Oliver Mortusewicz, Geoffrey Masuyer, Jonathan Davies, Olov Wallner, Sanjiv Kumar, Julian J. Albers, Sergio Castañeda-Zegarra, Ann-Sofie Jemth, Torkild Visnes, Ana Sastre-Perona, Akhilesh N. Danda, Evert J. Homan, Karthick Marimuthu, Zhao Zhenjun, Celestine N. Chi, Antonio Sarno, Elisée Wiita, Catharina Von Nicolai, Anna J. Komor, Varshni Rajagopal, Sarah Müller, Emily C. Hank, Marek Varga, Emma R. Scaletti, Monica Pandey, Stella Karsten, Hanne Haslene-Hox, Simon Loevenich, Petra Marttila, Azita Rasti, Kirill Mamonov, Florian Ortis, Fritz Schömberg, Olga Loseva, Josephine Stewart, Nicholas D’arcy-Evans, Tobias Koolmeister, Martin Henriksson, Dana Michel, Ana De Ory, Lucia Acero, Oriol Calvete, Martin Scobie, Christian Hertweck, Ivan Vilotijevic, Christina Kalderén, Ana Osorio, Rosario Perona, Alexandra Stolz, Pal Stenmark, Ulrika Warpman Berglund, Miguel De Vega, Thomas Helleday, "Small-molecule activation of OGG1 increases oxidative DNA damage repair by gaining a new function", Science, 376, 1471 - 1476 (2022), DOI: 10.1126/science.abf8980
- Yuguang Zhao, William Mahy, Nicky J. Willis, Hannah L. Woodward, David Steadman, Elliott D. Bayle, Benjamin N. Atkinson, James Sipthorp, Luca Vecchia, Reinis R. Ruza, Karl Harlos, Fiona Jeganathan, Stefan Constantinou, Artur Costa, Svend Kjær, Magda Bictash, Patricia C. Salinas, Paul Whiting, Jean-Paul Vincent, Paul V. Fish, E. Yvonne Jones, "Structural analysis and development of notum fragment screening hits", Acs Chemical Neuroscience (2022), DOI: 10.1021/acschemneuro.2c00325
- Ina Pöhner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-Da-Silva, Maria P. Costi, Alberto Venturelli, Rebecca C. Wade, "Multitarget, selective compound design yields potent inhibitors of a kinetoplastid pteridine reductase 1", Journal Of Medicinal Chemistry, 51 (2022), DOI: 10.1021/acs.jmedchem.2c00232
- Scott A. White, Andrew J. Christofferson, Alastair I. Grainger, Martin A. Day, David Jarrom, Antonio E. Graziano, Peter F. Searle, Eva I. Hyde, "The 3D ‐structure, kinetics and dynamics of the E. coli nitroreductase NfsA with NADP+ provide glimpses of its catalytic mechanism", Febs Letters (2022), DOI: 10.1002/1873-3468.14413
- Owen A. Davis, Kwai-Ming J. Cheung, Alfie Brennan, Matthew G. Lloyd, Matthew J. Rodrigues, Olivier A. Pierrat, Gavin W. Collie, Yann-Vai Le Bihan, Rosemary Huckvale, Alice C. Harnden, Ana Varela, Michael D. Bright, Paul Eve, Angela Hayes, Alan T. Henley, Michael D. Carter, P. Craig Mcandrew, Rachel Talbot, Rosemary Burke, Rob Van Montfort, Florence I. Raynaud, Olivia W. Rossanese, Mirco Meniconi, Benjamin R. Bellenie, Swen Hoelder, "Optimizing shape complementarity enables the discovery of potent tricyclic BCL6 inhibitors", Journal Of Medicinal Chemistry (2022), DOI: 10.1021/acs.jmedchem.1c02174
- Ana S. Luis, Arnaud Basle, Dominic P. Byrne, Gareth S. A. Wright, James A. London, Chunsheng Jin, Niclas G. Karlsson, Gunnar C. Hansson, Patrick A. Eyers, Mirjam Czjzek, Tristan Barbeyron, Edwin A. Yates, Eric C. Martens, Alan Cartmell, "Sulfated glycan recognition by carbohydrate sulfatases of the human gut microbiota", Nature Chemical Biology, 19 (2022), DOI: 10.1038/s41589-022-01039-x
- Prasun Kumar, Neil G. Paterson, Jonathan Clayden, Derek N. Woolfson, "De novo design of discrete, stable 310-helix peptide assemblies", Nature, 37 (2022), DOI: 10.1038/s41586-022-04868-x
- Sabrina R. Mackinnon, Gustavo A. Bezerra, Tobias Krojer, Tamas Szommer, Frank Von Delft, Paul E. Brennan, Wyatt W. Yue, "Novel starting points for human glycolate oxidase inhibitors, revealed by crystallography-based fragment screening", Frontiers In Chemistry, 10 (2022), DOI: 10.3389/fchem.2022.844598
- Luca Mologni, Sébastien Tardy, Alfonso Zambon, Alexandre Orsato, William H. Bisson, Monica Ceccon, Michela Viltadi, Joseph D’attoma, Sara Pannilunghi, Vito Vece, Jerome Bertho, Peter Goekjian, Leonardo Scapozza, Carlo Gambacorti-Passerini, "Discovery of novel α-carboline inhibitors of the anaplastic lymphoma kinase", Acs Omega, 7, 17083 - 17097 (2022), DOI: 10.1021/acsomega.2c00507
- Arthur W. H. Li, Katerina Zabrady, Lewis J. Bainbridge, Matej Zabrady, Sehr Naseem-Khan, Madison B. Berger, Peter Kolesar, G. Andrés Cisneros, Aidan J. Doherty, "Molecular basis for the initiation of DNA primer synthesis", Nature, 43 (2022), DOI: 10.1038/s41586-022-04695-0
- Teodors Pantelejevs, Marko Hyvonen, "Divergent binding mode for a protozoan BRC repeat to RAD51", Biochemical Journal (2022), DOI: 10.1042/BCJ20220141
- Evgenii M. Osipov, Ali H. Munawar, Steven Beelen, Daren Fearon, Alice Douangamath, Conor Wild, Stephen D. Weeks, Arthur Van Aerschot, Frank Von Delft, Sergei V. Strelkov, "Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors", Rsc Chemical Biology, 31 (2022), DOI: 10.1039/D2CB00052K
- Joshua C. Bufton, Kyle T. Powers, Jenn-Yeu A. Szeto, Christine Toelzer, Imre Berger, Christiane Schaffitzel, "Structures of nonsense-mediated mRNA decay factors UPF3B and UPF3A in complex with UPF2 reveal molecular basis for competitive binding and for neurodevelopmental disorder-causing mutation", Nucleic Acids Research, 76 (2022), DOI: 10.1093/nar/gkac421
- Frances Stark, Christoph Loderer, Mark Petchey, Gideon Grogan, Marion Ansorge-Schumacher, "Advanced insights into catalytic and structural features of the zinc-dependent alcohol dehydrogenase from thauera aromatica", Chembiochem (2022), DOI: 10.1002/cbic.202200149
- Jingxu Guo, Bin Liu, Midory Thorikay, Minmin Yu, Xiaoyan Li, Zhen Tong, Richard M. Salmon, Randy Read, Peter Ten Dijke, Nicholas W. Morrell, Wei Li, "Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10", Nature Communications, 13 (2022), DOI: 10.1038/s41467-022-30111-2
- Nicky J. Willis, William Mahy, James Sipthorp, Yuguang Zhao, Hannah L. Woodward, Benjamin N. Atkinson, Elliott D. Bayle, Fredrik Svensson, Sarah Frew, Fiona Jeganathan, Amy Monaghan, Stefano Benvegnù, Sarah Jolly, Luca Vecchia, Reinis R. Ruza, Svend Kjær, Steven Howell, Ambrosius P. Snijders, Magda Bictash, Patricia C. Salinas, Jean-Paul Vincent, E. Yvonne Jones, Paul Whiting, Paul V. Fish, "Design of a potent, selective, and brain-penetrant inhibitor of Wnt-deactivating enzyme notum by optimization of a crystallographic fragment hit", Journal Of Medicinal Chemistry (2022), DOI: 10.1021/acs.jmedchem.2c00162
- Sherine E. Thomas, William J. Mccarthy, Jamal El Bakali, Karen P. Brown, So Yeon Kim, Michal Blaszczyk, Vitor Mendes, Chris Abell, R. Andres Floto, Anthony G. Coyne, Tom L. Blundell, "Structural characterization of Mycobacterium abscessus phosphopantetheine adenylyl transferase ligand interactions: implications for fragment-based drug design", Frontiers In Molecular Biosciences, 9 (2022), DOI: 10.3389/fmolb.2022.880432
- [Thesis] A, Chikunova, "Essentiality of conserved amino acid residues in β-lactamase" (2022)
- Alice R. Cross, Sumita Roy, Mirella Vivoli Vega, Martin Rejzek, Sergey A. Nepogodiev, Matthew Cliff, Debbie Salmon, Michail N. Isupov, Robert A. Field, Joann L. Prior, Nicholas J. Harmer, "Spinning sugars in antigen biosynthesis: characterization of the Coxiella burnetii and Streptomyces griseus TDP-sugar epimerases", Journal Of Biological Chemistry, 11 (2022), DOI: 10.1016/j.jbc.2022.101903
- Chloe R. Koulouris, Sian E. Gardiner, Tessa K. Harris, Karen T. Elvers, S. Mark Roe, Jason A. Gillespie, Simon E. Ward, Olivera Grubisha, Robert A. Nicholls, John R. Atack, Benjamin D. Bax, "Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase", Communications Biology, 5 (2022), DOI: 10.1038/s42003-022-03264-5
- Stanley Makumire, Siyun Su, Brandon William Weber, Jeremy Woodward, Serah Wangari Kimani, Roger Hunter, Bryan Trevor Sewell, "The structures of the C146A variant of the amidase from Pyrococcus horikoshii bound to glutaramide and acetamide suggest the basis of amide recognition", Journal Of Structural Biology, 60 (2022), DOI: 10.1016/j.jsb.2022.107859
- Harold Grosjean, Mehtap Işık, Anthony Aimon, David Mobley, John Chodera, Frank Von Delft, Philip C. Biggin, "SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction", Journal Of Computer-Aided Molecular Design, 14 (2022), DOI: 10.1007/s10822-022-00452-7
- Ruth F. Rocha, Priscila G. A. Martins, Humberto D'Muniz Pereira, Jose Brandao-Neto, Otavio Henrique Thiemann, Hernán Terenzi, Angela C. O. Menegatti, "Crystal structure of the Cys-NO modified YopH tyrosine phosphatase", Biochimica Et Biophysica Acta (bba) - Proteins And Proteomics, 1870 (2022), DOI: 10.1016/j.bbapap.2022.140754
- Sonja Srdanovic, Madita Wolter, Chi H. Trinh, Christian Ottmann, Stuart L. Warriner, Andrew J. Wilson, "Understanding the interaction of 14‐3‐3 proteins with hDMX and hDM2: a structural and biophysical study", The Febs Journal (2022), DOI: 10.1111/febs.16433
- Emily A. Bates, James A. Davies, Jana Váňová, Davor Nestić, Valerie S. Meniel, Sarah Koushyar, Tabitha G. Cunliffe, Rosie M. Mundy, Elise Moses, Hanni K. Uusi-Kerttula, Alexander T. Baker, David K. Cole, Dragomira Majhen, Pierre J. Rizkallah, Toby Phesse, John D. Chester, Alan L. Parker, "Development of a low seroprevalence, αvβ6 integrin selective virotherapy based on human adenovirus type 10", Molecular Therapy - Oncolytics (2022), DOI: 10.1016/j.omto.2022.03.007
- Anka Lucic, Tika R. Malla, Karina Calvopina, Catherine L. Tooke, Jurgen Brem, Michael A. Mcdonough, James Spencer, Christopher J. Schofield, "Studies on the reactions of biapenem with VIM metallo β-lactamases and the serine β-lactamase KPC-2", Antibiotics, 11 (2022), DOI: 10.3390/antibiotics11030396
- Alice Brink, Francois J. F. Jacobs, John R. Helliwell, "Trends in coordination of rhenium organometallic complexes in the Protein Data Bank", Iucrj, 9, 180 - 193 (2022), DOI: 10.1107/S2052252522000665
- Amalyn Nain-Perez, Anders Foller Füchtbauer, Liliana Håversen, Aleksei Lulla, Chunxia Gao, Josipa Matic, Leticia Monjas, Alexandra Rodríguez, Paul Brear, Woonghee Kim, Marko Hyvonen, Jan Borén, Adil Mardinoglu, Mathias Uhlen, Morten Grøtli, "Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase", European Journal Of Medicinal Chemistry, 41 (2022), DOI: 10.1016/j.ejmech.2022.114270
- Tamas Yelland, Esther Garcia, Charles Parry, Dominika Kowalczyk, Marta Wojnowska, Andrea Gohlke, Matja Zalar, Kenneth Cameron, Gillian Goodwin, Qing Yu, Peng-Cheng Zhu, Yasmin Elmaghloob, Angelo Pugliese, Lewis Archibald, Andrew Jamieson, Yong Xiang Chen, Duncan Mcarthur, Justin Bower, Shehab Ismail, "Stabilization of the RAS:PDE6D complex is a novel strategy to inhibit RAS signaling", Journal Of Medicinal Chemistry, 12 (2022), DOI: 10.1021/acs.jmedchem.1c01265
- Lauren B. Arendse, Gyles E. Cozier, Charles J. Eyermann, Gregory S. Basarab, Sylva L. Schwager, Kelly Chibale, K. Ravi Acharya, Edward D. Sturrock, "Probing the requirements for dual angiotensin-converting enzyme c-domain selective/neprilysin inhibition", Journal Of Medicinal Chemistry, 297 (2022), DOI: 10.1021/acs.jmedchem.1c01924
- Laura Mariño Pérez, Francesco S. Ielasi, Luiza M. Bessa, Damien Maurin, Jaka Kragelj, Martin Blackledge, Nicola Salvi, Guillaume Bouvignies, Andres Palencia, Malene Ringkjøbing Jensen, "Visualizing protein breathing motions associated with aromatic ring flipping", Nature, 189 (2022), DOI: 10.1038/s41586-022-04417-6
- Thomas M. Wood, Matthieu R. Zeronian, Ned Buijs, Kristine Bertheussen, Hanieh K. Abedian, Aidan V. Johnson, Nicholas M. Pearce, Martin Lutz, Johan Kemmink, Tjalling Seirsma, Leendert W. Hamoen, Bert J. C. Janssen, Nathaniel I. Martin, "Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure–activity studies and high-resolution crystal structures", Chemical Science, 98 (2022), DOI: 10.1039/D1SC07190D
- Angus J. Robertson, F. Aaron Cruz-Navarrete, Henry P. Wood, Nikita Vekaria, Andrea M. Hounslow, Claudine Bisson, Matthew J. Cliffe, Nicola J. Baxter, Jonathan P. Waltho, "An enzyme with high catalytic proficiency utilizes distal site substrate binding energy to stabilize the closed state but at the expense of substrate inhibition", Acs Catalysis (2022), DOI: 10.1021/acscatal.1c05524
- Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, Duy Duc Vo, Dario Akaberi, Vladimir O. Talibov, Natalia Nekhotiaeva, Laura Vangeel, Steven De Jonghe, Dirk Jochmans, Janina Krambrich, Ali Tas, Bo Lundgren, Ylva Gravenfors, Alexander J. Craig, Yoseph Atilaw, Anja Sandström, Lindon W. K. Moodie, Åke Lundkvist, Martijn J. Van Hemert, Johan Neyts, Johan Lennerstrand, Jan Kihlberg, Kristian Sandberg, U. Helena Danielson, Jens Carlsson, "Ultralarge virtual screening identifies SARS-COV-2 main protease inhibitors with broad-spectrum activity against coronaviruses", Journal Of The American Chemical Society, 290 (2022), DOI: 10.1021/jacs.1c08402
- Abris Adam Bendes, Petri Kursula, Inari Kursula, "Structure and function of an atypical homodimeric actin capping protein from the malaria parasite", Cellular And Molecular Life Sciences, 79 (2022), DOI: 10.1007/s00018-021-04032-0
- Claire Barber, Victoria Arena De Souza, Rachel L. Paterson, Magdalena Martin-Urdiroz, Nitha Charles Mulakkal, Velupillai Srikannathasan, Mary Connolly, Gwilym Phillips, Tein Foong-Leong, Robert Pengelly, Vijaykumar Karuppiah, Tressan Grant, Marcin Dembek, Anil Verma, Dawn Gibbs-Howe, Thomas H. Blicher, Andrew Knox, Ross A. Robinson, David K. Cole, Sarah Leonard, "Structure‐guided stabilization of pathogen‐derived peptide‐HLA‐E complexes using non‐natural amino acids conserves native TCR recognition", European Journal Of Immunology (2022), DOI: 10.1002/eji.202149745
- William N. D. Gao, Chen Gao, Janet E. Deane, David C. J. Carpentier, Geoffrey L. Smith, Stephen C. Graham, "The crystal structure of vaccinia virus protein E2 and perspectives on the prediction of novel viral protein folds", Journal Of General Virology, 103 (2022), DOI: 10.1099/jgv.0.001716
- Mahima Sharma, James P. Lingford, Marija Petricevic, Alexander J. D. Snow, Yunyang Zhang, Michael A. Järvå, Janice W.-Y. Mui, Nichollas E. Scott, Eleanor C. Saunders, Runyu Mao, Ruwan Epa, Bruna M. Da Silva, Douglas E. V. Pires, David B. Ascher, Malcolm J. Mcconville, Gideon J. Davies, Spencer J. Williams, Ethan D. Goddard-Borger, "Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria", Proceedings Of The National Academy Of Sciences, 119 (2022), DOI: 10.1073/pnas.2116022119
- Federica Centorrino, Blaž Andlovic, Peter Cossar, Luc Brunsveld, Christian Ottmann, "Fragment-based exploration of the 14-3-3/Amot-p130 interface", Current Research In Structural Biology, 4, 21 - 28 (2022), DOI: 10.1016/j.crstbi.2021.12.003
- Martyn Frederickson, Irwin R. Selvam, Dimitrios Evangelopoulos, Kirsty J. Mclean, Mona M. Katariya, Richard B. Tunnicliffe, Bethany Campbell, Madeline E. Kavanagh, Sitthivut Charoensutthivarakul, Richard T. Blankley, Colin W. Levy, Luiz Pedro S. De Carvalho, David Leys, Andrew W. Munro, Anthony G. Coyne, Chris Abell, "A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen)", European Journal Of Medicinal Chemistry, 393 (2022), DOI: 10.1016/j.ejmech.2022.114105
- Sitthivut Charoensutthivarakul, Sherine E. Thomas, Amy Curran, Karen P. Brown, Juan M. Belardinelli, Andrew J. Whitehouse, Marta Acebron-Garcia-De-Eulate, Jaspar Sangan, Subramanian G. Gramani, Mary Jackson, Vitor Mendes, R. Andres Floto, Tom L. Blundell, Anthony G. Coyne, Chris Abell, "Development of inhibitors of SAICAR synthetase (PurC) from Mycobacterium abscessus using a fragment-based approach", Acs Infectious Diseases (2022), DOI: 10.1021/acsinfecdis.1c00432
- Manuel González-Cuesta, Peter Sidhu, Roger A. Ashmus, Alexandra Males, Cameron Proceviat, Zarina Madden, Jason C. Rogalski, Jil A. Busmann, Leonard J. Foster, José M. García Fernández, Gideon J. Davies, Carmen Ortiz Mellet, David J. Vocadlo, "Bicyclic picomolar OGA inhibitors enable chemoproteomic mapping of its endogenous post-translational modifications", Journal Of The American Chemical Society (2022), DOI: 10.1021/jacs.1c10504
- Marta Acebron-Garcia-De-Eulate, Joan Mayol-Llinàs, Matthew T. O. Holland, So Yeon Kim, Karen P. Brown, Chiara Marchetti, Jeannine Hess, Ornella Di Pietro, Vitor Mendes, Chris Abell, R. Andres Floto, Anthony G. Coyne, Tom L. Blundell, "Discovery of novel inhibitors of uridine diphosphate-n-acetylenolpyruvylglucosamine reductase (MurB) from Pseudomonas aeruginosa, an opportunistic infectious agent causing death in cystic fibrosis patients", Journal Of Medicinal Chemistry, 48 (2022), DOI: 10.1021/acs.jmedchem.1c01684
- Jessica E. Martyn, Giulia Pilla, Sarah Hollingshead, Kristoffer S. Winther, Susan Lea, Gareth Mcvicker, Christoph M. Tang, "Maintenance of the Shigella sonnei virulence plasmid is dependent on its repertoire and amino acid sequence of toxin:antitoxin systems", Journal Of Bacteriology (2022), DOI: 10.1128/JB.00519-21
- Mark A. Nakasone, Karolina A. Majorek, Mads Gabrielsen, Gary J. Sibbet, Brian O. Smith, Danny T. Huang, "Structure of UBE2K–Ub/E3/polyUb reveals mechanisms of K48-linked Ub chain extension", Nature Chemical Biology, 67 (2022), DOI: 10.1038/s41589-021-00952-x
- Katharina Braunger, Jiyoon Ahn, Matthijs Jore, Steven Johnson, Terence T. L. Tang, Dennis V. Pedersen, Gregers R. Andersen, Susan M. Lea, "Structure and function of a family of tick-derived complement inhibitors targeting properdin", Nature Communications, 13 (2022), DOI: 10.1038/s41467-021-27920-2
Diamond Light Source is the UK's national synchrotron science facility, located at the Harwell Science and Innovation Campus in Oxfordshire.
Diamond Light Source Ltd
Diamond House
Harwell Science & Innovation Campus
Didcot
Oxfordshire
OX11 0DE
Copyright © Diamond Light Source. Diamond Light Source® and the Diamond logo are registered trademarks of Diamond Light Source Ltd
Registered in England and Wales at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom. Company number: 4375679. VAT number: 287 461 957. Economic Operators Registration and Identification (EORI) number: GB287461957003.