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].
58 items found for 2023 [total: 1244]
Epinephrine inhibits PI3Kα via the Hippo kinases Cell Reports, 42 Dec 2023 DOI: 10.1016/j.celrep.2023.113535
Molecular basis for inhibition of heparanases and β-glucuronidases by siastatin B Journal Of The American Chemical Society, 16 Dec 2023 DOI: 10.1021/jacs.3c04162
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase Rsc Medicinal Chemistry, 14 Dec 2023 DOI: 10.1039/D3MD00439B
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Crystal structures of human immune protein FIBCD1 suggest an extended binding site compatible with recognition of pathogen associated carbohydrate motifs Journal Of Biological Chemistry, 183 Dec 2023 DOI: 10.1016/j.jbc.2023.105552
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Dynamic lid domain of Chloroflexus aurantiacus Malonyl-CoA reductase controls the reaction Biochimie, 1 Nov 2023 DOI: 10.1016/j.biochi.2023.11.003
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Identification and optimization of novel inhibitors of the polyketide synthase 13 thioesterase domain with antitubercular activity Journal Of Medicinal Chemistry, Nov 2023 DOI: 10.1021/acs.jmedchem.3c01514
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3 Bioorganic & Medicinal Chemistry Letters, 87 Nov 2023 DOI: 10.1016/j.bmcl.2023.129546
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Covalent targeting of non-cysteine residues in PI4KIIIβ Rsc Chemical Biology, 4 Nov 2023 DOI: 10.1039/D3CB00142C
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus Frontiers In Microbiology, 14 Nov 2023 DOI: 10.3389/fmicb.2023.1267570
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Architecture and regulation of a GDNF-GFRα1 synaptic adhesion assembly Nature Communications, 14 Nov 2023 DOI: 10.1038/s41467-023-43148-8
A multiplexing activity-based protein-profiling platform for dissection of a native bacterial xyloglucan-degrading system Acs Central Science, 608 Nov 2023 DOI: 10.1021/acscentsci.3c00831
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Science, 382 Nov 2023 DOI: 10.1126/science.abo7201
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength)
Inhibitors and activity-based probes for β-D-glucuronidases, heparanases and β-L-arabinofuranosidases Oct 2023
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the α/β-hydrolase fold Chemical Science, 14 Oct 2023 DOI: 10.1039/D3SC03044J
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Molecular mechanism of STIL coiled-coil domain oligomerization International Journal Of Molecular Sciences, 24 Oct 2023 DOI: 10.3390/ijms241914616
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Human O-GlcNAcase uses a preactivated boat-skew substrate conformation for catalysis. evidence from X-ray crystallography and QM/MM metadynamics Acs Catalysis, Oct 2023 DOI: 10.1021/acscatal.3c02378
A community effort in SARS-CoV-2 drug discovery Molecular Informatics, Oct 2023 DOI: 10.1002/minf.202300262
Molecular mechanism of decision-making in glycosaminoglycan biosynthesis Nature Communications, 14 Oct 2023 DOI: 10.1038/s41467-023-42236-z
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Affimer-mediated locking of p21-activated kinase 5 in an intermediate activation state results in kinase inhibition Cell Reports, 42 Oct 2023 DOI: 10.1016/j.celrep.2023.113184
Structure of the imine reductase from Ajellomyces dermatitidis in three crystal forms Acta Crystallographica Section F Structural Biology Communications, 79 Sept 2023 DOI: 10.1107/S2053230X23006672
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint Iscience, Sept 2023 DOI: 10.1016/j.isci.2023.107919
Broad sialic acid usage amongst species D human adenovirus Npj Viruses, 1 Sept 2023 DOI: 10.1038/s44298-023-00001-5
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Multifunctional human monoclonal antibody combination mediates protection against Rift Valley fever virus at low doses Nature Communications, 14 Sept 2023 DOI: 10.1038/s41467-023-41171-3
Crystal structures and molecular dynamics simulations of a humanised antibody fragment at acidic to basic pH Scientific Reports, 13 Sept 2023 DOI: 10.1038/s41598-023-42698-7
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4+ T cell immunity Cell Reports, 42 Aug 2023 DOI: 10.1016/j.celrep.2023.112827
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural and biochemical characterisation of the N‐carbamoyl‐β‐alanine amidohydrolase from Rhizobium radiobacter MDC 8606 The Febs Journal, Aug 2023 DOI: 10.1111/febs.16943
Module walking using an SH3-like cell-wall-binding domain leads to a new GH184 family of muramidases Acta Crystallographica Section D Structural Biology, 79 Aug 2023 DOI: 10.1107/S2059798323005004
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Cellular validation of a chemically improved inhibitor identifies monoubiquitination on OTUB2 Acs Chemical Biology, 126 Aug 2023 DOI: 10.1021/acschembio.3c00227
Crystal structures of the human IgD Fab reveal insights into CH1 domain diversity Molecular Immunology, 159 Jul 2023 DOI: 10.1016/j.molimm.2023.05.006
Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography Communications Chemistry, 6 Jul 2023 DOI: 10.1038/s42004-023-00953-y
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy Cell, 33 Jul 2023 DOI: 10.1016/j.cell.2023.06.020
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Discovery of IACS-52825, a potent and selective DLK inhibitor for treatment of chemotherapy-induced peripheral neuropathy Journal Of Medicinal Chemistry, 27 Jul 2023 DOI: 10.1021/acs.jmedchem.3c00788
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
TECPR1 conjugates LC3 to damaged endomembranes upon detection of sphingomyelin exposure The Embo Journal, 66 Jul 2023 DOI: 10.15252/embj.2022113012
Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe]-hydrogenase 'Hyd-2' from Escherichia coli Chemical Science, 108 Jul 2023 DOI: 10.1039/D2SC05641K
Journal Paper B22-Multimode InfraRed imaging And Microspectroscopy I04-1-Macromolecular Crystallography (fixed wavelength) open access
Integrative approaches in fragment-based drug discovery Jul 2023
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structural insights into selective small molecule activation of PKG1α Communications Biology, 6 Jul 2023 DOI: 10.1038/s42003-023-05095-4
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A carnivorous plant offers hope of a therapy for coeliac disease Jul 2023
Science Highlight I04-1-Macromolecular Crystallography (fixed wavelength)
Accelerating drug target inhibitor discovery with a deep generative foundation model Science Advances, 9 June 2023 DOI: 10.1126/sciadv.adg7865
Activator-induced conformational changes regulate division-associated peptidoglycan amidases Proceedings Of The National Academy Of Sciences, 120 June 2023 DOI: 10.1073/pnas.2302580120
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism Chemical Science, June 2023 DOI: 10.1039/D3SC00728F
Plant PAXX has an XLF ‐like function and stimulates DNA end‐joining by the Ku‐DNA ligase IV‐XRCC4 complex The Plant Journal, June 2023 DOI: 10.1111/tpj.16359
5-Carboxy-8-hydroxyquinoline is a broad spectrum 2-oxoglutarate oxygenase inhibitor which causes iron translocation Chemical Science, 4 June 2023 DOI: 10.1039/c3sc51122g
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Structural and functional characterization of a multi-domain GH92 α-1,2-mannosidase from Neobacillus novalis Acta Crystallographica Section D Structural Biology, 79 May 2023 DOI: 10.1107/S2059798323001663
Discovery and validation of the binding poses of allosteric fragment hits to protein tyrosine phosphatase 1b: from molecular dynamics simulations to X-ray crystallography Journal Of Chemical Information And Modeling, Apr 2023 DOI: 10.1021/acs.jcim.3c00236
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
To target or not to target Schistosoma mansoni cyclic nucleotide phosphodiesterase 4A? International Journal Of Molecular Sciences, 24 Apr 2023 DOI: 10.3390/ijms24076817
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
ERCC6L2 mitigates replication stress and promotes centromere stability Cell Reports, 42 Apr 2023 DOI: 10.1016/j.celrep.2023.112329
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease Nucleic Acids Research, 579 Apr 2023 DOI: 10.1093/nar/gkad314
Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) Krios II-Titan Krios II at Diamond open access
Structural and functional elucidation of four putative PQS-binding proteins in Pseudomonas aeruginosa Apr 2023 DOI: 10.17863/CAM.101975
Thesis I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators European Journal Of Medicinal Chemistry, 250 Mar 2023 DOI: 10.1016/j.ejmech.2023.115177
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structure based discovery of inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis Chemistry – A European Journal, Mar 2023 DOI: 10.1002/chem.202203868
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
The structure of AgamOBP5 in complex with the natural insect repellents Carvacrol and Thymol: Crystallographic, fluorescence and thermodynamic binding studies International Journal Of Biological Macromolecules, 6 Mar 2023 DOI: 10.1016/j.ijbiomac.2023.124009
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
Concentration‐dependent inhibition of mesophilic PETases on poly(ethylene terephthalate) can be eliminated by enzyme engineering Chemsuschem, Feb 2023 DOI: 10.1002/cssc.202202277
The ROK kinase N-acetylglucosamine kinase uses a sequential random enzyme mechanism with successive conformational changes upon each substrate binding Journal Of Biological Chemistry, 56 Feb 2023 DOI: 10.1016/j.jbc.2023.103033
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Characterization of a glycan-binding complex of minor pilins completes the analysis of Streptococcus sanguinis type 4 pili subunits Proceedings Of The National Academy Of Sciences, 120 Jan 2023 DOI: 10.1073/pnas.2216237120
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Crystal structures and fragment screening of SARS-CoV-2 NSP14 reveal details of exoribonuclease activation and mRNA capping and provide starting points for antiviral drug development Nucleic Acids Research, 51 Jan 2023 DOI: 10.1093/nar/gkac1207
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Differential sensing with arrays of de novo designed peptide assemblies Nature Communications, 14 Jan 2023 DOI: 10.1038/s41467-023-36024-y
Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Discovery and hit-to-lead optimization of benzothiazole scaffold-based DNA gyrase inhibitors with potent activity against Acinetobacter baumannii and Pseudomonas aeruginosa Journal Of Medicinal Chemistry, Jan 2023 DOI: 10.1021/acs.jmedchem.2c01597
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Staphylococcal Periscope Proteins Aap, SasG and Pls project non-canonical legume-like lectin adhesin domains from the bacterial surface Journal Of Biological Chemistry, 350 Jan 2023 DOI: 10.1016/j.jbc.2023.102936
Journal Paper B21-High Throughput SAXS I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
- Ting-Yu Lin, Shakti Ramsamooj, Tiffany Perrier, Katarina Liberatore, Louise Lantier, Neil Vasan, Kannan Karukurichi, Seo-Kyoung Hwang, Edward A. Kesicki, Edward R. Kastenhuber, Thorsten Wiederhold, Tomer M. Yaron, Emily M. Huntsman, Mengmeng Zhu, Yilun Ma, Marcia N. Paddock, Guoan Zhang, Benjamin D. Hopkins, Owen Mcguinness, Robert E. Schwartz, Baran A. Ersoy, Lewis C. Cantley, Jared L. Johnson, Marcus D. Goncalves, "Epinephrine inhibits PI3Kα via the Hippo kinases", Cell Reports, 42 (2023), DOI: 10.1016/j.celrep.2023.113535
- Yurong Chen, Adrianus M. C. H. Van Den Nieuwendijk, Liang Wu, Elisha Moran, Foteini Skoulikopoulou, Vera Van Riet, Hermen S. Overkleeft, Gideon J. Davies, Zachary Armstrong, "Molecular basis for inhibition of heparanases and β-glucuronidases by siastatin B", Journal Of The American Chemical Society, 16 (2023), DOI: 10.1021/jacs.3c04162
- Naoki Kuki, David L. Walmsley, Kazuo Kanai, Sho Takechi, Masao Yoshida, Ryo Murakami, Kohei Takano, Yuichi Tominaga, Mizuki Takahashi, Shuichiro Ito, Naoki Nakao, Hayley Angove, Lisa M. Baker, Edward Carter, Pawel Dokurno, Loic Le Strat, Alba T. Macias, Carrie-Anne Molyneaux, James B. Murray, Allan E. Surgenor, Tomoaki Hamada, Roderick E. Hubbard, "A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase", Rsc Medicinal Chemistry, 14, 2731 - 2737 (2023), DOI: 10.1039/D3MD00439B
- Harry M. Williams, Jesper B. Moeller, Ian Burns, Anders Schlosser, Grith L. Sorensen, Trevor J. Greenhough, Uffe Holmskov, Annette K. Shrive, "Crystal structures of human immune protein FIBCD1 suggest an extended binding site compatible with recognition of pathogen associated carbohydrate motifs", Journal Of Biological Chemistry, 183 (2023), DOI: 10.1016/j.jbc.2023.105552
- Burak V. Kabasakal, Charles A. R. Cotton, James W. Murray, "Dynamic lid domain of Chloroflexus aurantiacus Malonyl-CoA reductase controls the reaction", Biochimie, 1 (2023), DOI: 10.1016/j.biochi.2023.11.003
- Simon R. Green, Caroline Wilson, Thomas C. Eadsforth, Avinash S. Punekar, Fabio K. Tamaki, Gavin Wood, Nicola Caldwell, Barbara Forte, Neil R. Norcross, Michael Kiczun, John M. Post, Eva Maria Lopez-Román, Curtis A. Engelhart, Iva Lukac, Fabio Zuccotto, Ola Epemolu, Helena I. M. Boshoff, Dirk Schnappinger, Chris Walpole, Ian H. Gilbert, Kevin D. Read, Paul G. Wyatt, Beatriz Baragaña, "Identification and optimization of novel inhibitors of the polyketide synthase 13 thioesterase domain with antitubercular activity", Journal Of Medicinal Chemistry (2023), DOI: 10.1021/acs.jmedchem.3c01514
- Brigitt Raux, Karly A. Buchan, James Bennett, Thomas Christott, Matthew S. Dowling, Gillian Farnie, Oleg Fedorov, Vicki Gamble, Carina Gileadi, Charline Giroud, Kilian V. M. Huber, Magdalena Korczynska, Chris Limberakis, Arjun Narayanan, Dafydd R. Owen, Laura Diaz Saez, Ingrid A. Stock, Allyn T. Londregan, "Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3", Bioorganic & Medicinal Chemistry Letters, 87 (2023), DOI: 10.1016/j.bmcl.2023.129546
- Brett Cosgrove, Emma K. Grant, Sophie Bertrand, Kenneth D. Down, Don O. Somers, John P. Evans, Nicholas C. O. Tomkinson, Michael D. Barker, "Covalent targeting of non-cysteine residues in PI4KIIIβ", Rsc Chemical Biology, 4, 1111 - 1122 (2023), DOI: 10.1039/D3CB00142C
- Simone A. De Rose, Michail N. Isupov, Harley L. Worthy, Christina Stracke, Nicholas J. Harmer, Bettina Siebers, Jennifer A. Littlechild, "Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus", Frontiers In Microbiology, 14 (2023), DOI: 10.3389/fmicb.2023.1267570
- F. M. Houghton, S. E. Adams, A. S. Ríos, L. Masino, A. G. Purkiss, D. C. Briggs, F. Ledda, N. Q. Mcdonald, "Architecture and regulation of a GDNF-GFRα1 synaptic adhesion assembly", Nature Communications, 14 (2023), DOI: 10.1038/s41467-023-43148-8
- Nicholas G. S. Mcgregor, Casper De Boer, Quentin P. O. Foucart, Thomas Beenakker, Wendy A. Offen, Jeroen D. C. Codée, Lianne I. Willems, Herman S. Overkleeft, Gideon J. Davies, "A multiplexing activity-based protein-profiling platform for dissection of a native bacterial xyloglucan-degrading system", Acs Central Science, 608 (2023), DOI: 10.1021/acscentsci.3c00831
- Melissa L. Boby, Daren Fearon, Matteo Ferla, Mihajlo Filep, Lizbe Koekemoer, Matthew C. Robinson, The Covid Moonshot Consortium, John D. Chodera, Alpha A. Lee, Nir London, Annette Von Delft, Frank Von Delft, "Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors", Science, 382 (2023), DOI: 10.1126/science.abo7201
- [Thesis] Valentina Borlandelli, "Inhibitors and activity-based probes for β-D-glucuronidases, heparanases and β-L-arabinofuranosidases" (2023)
- Soi Bui, Sara Gil-Guerrero, Peter Van Der Linden, Philippe Carpentier, Matteo Ceccarelli, Pablo G. Jambrina, Roberto A. Steiner, "Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the α/β-hydrolase fold", Chemical Science, 14, 10547 - 10560 (2023), DOI: 10.1039/D3SC03044J
- Mai Shamir, Freddie J. O. Martin, Derek N. Woolfson, Assaf Friedler, "Molecular mechanism of STIL coiled-coil domain oligomerization", International Journal Of Molecular Sciences, 24 (2023), DOI: 10.3390/ijms241914616
- Martín Calvelo, Alexandra Males, Matthew G. Alteen, Lianne I. Willems, David J. Vocadlo, Gideon J. Davies, Carme Rovira, "Human O-GlcNAcase uses a preactivated boat-skew substrate conformation for catalysis. evidence from X-ray crystallography and QM/MM metadynamics", Acs Catalysis (2023), DOI: 10.1021/acscatal.3c02378
- Johannes Schimunek, Thomas M. Hermans, "A community effort in SARS-CoV-2 drug discovery", Molecular Informatics (2023), DOI: 10.1002/minf.202300262
- Douglas Sammon, Anja Krueger, Marta Busse-Wicher, Rhodri Marc Morgan, Stuart M. Haslam, Benjamin Schumann, David C. Briggs, Erhard Hohenester, "Molecular mechanism of decision-making in glycosaminoglycan biosynthesis", Nature Communications, 14 (2023), DOI: 10.1038/s41467-023-42236-z
- Heather L. Martin, Amy L. Turner, Julie Higgins, Anna A. Tang, Christian Tiede, Thomas Taylor, Sitthinon Siripanthong, Thomas L. Adams, Iain W. Manfield, Sandra M. Bell, Ewan E. Morrison, Jacquelyn Bond, Chi H. Trinh, Carolyn D. Hurst, Margaret A. Knowles, Richard W. Bayliss, Darren C. Tomlinson, "Affimer-mediated locking of p21-activated kinase 5 in an intermediate activation state results in kinase inhibition", Cell Reports, 42 (2023), DOI: 10.1016/j.celrep.2023.113184
- Mahima Sharma, Anibal Cuetos, Adam Williamson, Daniel González-Martínez, Gideon Grogan, "Structure of the imine reductase from Ajellomyces dermatitidis in three crystal forms", Acta Crystallographica Section F Structural Biology Communications, 79 (2023), DOI: 10.1107/S2053230X23006672
- Kevin P. Guay, Roberta Ibba, John L. Kiappes, Snežana Vasiljević, Francesco Bonì, Maria De Benedictis, Ilaria Zeni, James D. Le Cornu, Mario Hensen, Anu V. Chandran, Anastassia L. Kantsadi, Alessandro T. Caputo, Juan I. Blanco Capurro, Yusupha Bayo, Johan C. Hill, Kieran Hudson, Andrea Lia, Juliane Brun, Stephen G. Withers, Marcelo Martí, Emiliano Biasini, Angelo Santino, Matteo De Rosa, Mario Milani, Carlos P. Modenutti, Daniel N. Hebert, Nicole Zitzmann, Pietro Roversi, "A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint", Iscience (2023), DOI: 10.1016/j.isci.2023.107919
- Rosie M. Mundy, Alexander T. Baker, Emily A. Bates, Tabitha G. Cunliffe, Alicia Teijeira-Crespo, Elise Moses, Pierre J. Rizkallah, Alan L. Parker, "Broad sialic acid usage amongst species D human adenovirus", Npj Viruses, 1 (2023), DOI: 10.1038/s44298-023-00001-5
- Nathaniel S. Chapman, Ruben J.g. Hulswit, Jonna L. B. Westover, Robert Stass, Guido C. Paesen, Elad Binshtein, Joseph X. Reidy, Taylor B. Engdahl, Laura S. Handal, Alejandra Flores, Brian B. Gowen, Thomas A. Bowden, James E. Crowe, "Multifunctional human monoclonal antibody combination mediates protection against Rift Valley fever virus at low doses", Nature Communications, 14 (2023), DOI: 10.1038/s41467-023-41171-3
- Jiazhi Tang, Cheng Zhang, Nuria Codina Castillo, Christophe J. Lalaurie, Xin Gao, Paul A. Dalby, Frank Kozielski, "Crystal structures and molecular dynamics simulations of a humanised antibody fragment at acidic to basic pH", Scientific Reports, 13 (2023), DOI: 10.1038/s41598-023-42698-7
- Yuan Chen, Georgina H. Mason, D. Oliver Scourfield, Alexander Greenshields-Watson, Tracey A. Haigh, Andrew K. Sewell, Heather M. Long, Awen M. Gallimore, Pierre Rizkallah, Bruce J. Maclachlan, Andrew Godkin, "Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4+ T cell immunity", Cell Reports, 42 (2023), DOI: 10.1016/j.celrep.2023.112827
- Ani Paloyan, Armen Sargsyan, Mariam D. Karapetyan, Artur Hambardzumyan, Sergei Kocharov, Henry Panosyan, Karine Dyukova, Marina Kinosyan, Anna Kreuger, Cecilia Piergentili, Will A. Stanley, Karrera Y. Djoko, Arnaud Basle, Jon Marles-Wright, Garabed Antranikian, "Structural and biochemical characterisation of the N‐carbamoyl‐β‐alanine amidohydrolase from Rhizobium radiobacter MDC 8606", The Febs Journal (2023), DOI: 10.1111/febs.16943
- Olga Moroz, Elena Blagova, Andrey A. Lebedev, Lars K. Skov, Roland A. Pache, Kirk M. Schnorr, Lars Kiemer, Esben P. Friis, Søren Nymand-Grarup, Li Ming, Liu Ye, Mikkel Klausen, Marianne T. Cohn, Esben G. W. Schmidt, Gideon J. Davies, Keith S. Wilson, "Module walking using an SH3-like cell-wall-binding domain leads to a new GH184 family of muramidases", Acta Crystallographica Section D Structural Biology, 79 (2023), DOI: 10.1107/S2059798323005004
- Jin Gan, Jelle De Vries, Jimmy J. L. L. Akkermans, Yassene Mohammed, Rayman T. N. Tjokrodirijo, Arnoud H. De Ru, Robbert Q. Kim, David A. Vargas, Vito Pol, Rudi Fasan, Peter A. Van Veelen, Jacques Neefjes, Hans Van Dam, Huib Ovaa, Aysegul Sapmaz, Paul P. Geurink, "Cellular validation of a chemically improved inhibitor identifies monoubiquitination on OTUB2", Acs Chemical Biology, 126 (2023), DOI: 10.1021/acschembio.3c00227
- Anna M. Davies, Rebecca L. Beavil, Momchil Barbolov, Balraj S. Sandhar, Hannah J. Gould, Andrew J. Beavil, Brian Sutton, James M. Mcdonnell, "Crystal structures of the human IgD Fab reveal insights into CH1 domain diversity", Molecular Immunology, 159, 28 - 37 (2023), DOI: 10.1016/j.molimm.2023.05.006
- Alexander J. Lander, Laura Domínguez Mercado, Xuefei Li, Irshad Maajid Taily, Brandon L. Findlay, Yi Jin, Louis Y. P. Luk, "Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography", Communications Chemistry, 6 (2023), DOI: 10.1038/s42004-023-00953-y
- Garry Dolton, Cristina Rius, Aaron Wall, Barbara Szomolay, Valentina Bianchi, Sarah A. E. Galloway, Md Samiul Hasan, Théo Morin, Marine E. Caillaud, Hannah L. Thomas, Sarah Theaker, Li Rong Tan, Anna Fuller, Katie Topley, Mateusz Legut, Meriem Attaf, Jade R. Hopkins, Enas Behiry, Joanna Zabkiewicz, Caroline Alvares, Angharad Lloyd, Amber Rogers, Peter Henley, Christopher Fegan, Oliver Ottmann, Stephen Man, Michael D. Crowther, Marco Donia, Inge Marie Svane, David K. Cole, Paul E. Brown, Pierre Rizkallah, Andrew K. Sewell, "Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy", Cell, 33 (2023), DOI: 10.1016/j.cell.2023.06.020
- Kang Le, Michael J. Soth, Jason B. Cross, Gang Liu, William J. Ray, Jiacheng Ma, Sunil G. Goodwani, Paul J. Acton, Virginie Buggia-Prevot, Onno Akkermans, John Barker, Michael L. Conner, Yongying Jiang, Zhen Liu, Paul Mcewan, Jennifer Warner-Schmidt, Alan Xu, Matthias Zebisch, Cobi J. Heijnen, Brett Abrahams, Philip Jones, "Discovery of IACS-52825, a potent and selective DLK inhibitor for treatment of chemotherapy-induced peripheral neuropathy", Journal Of Medicinal Chemistry, 27 (2023), DOI: 10.1021/acs.jmedchem.3c00788
- Keith B. Boyle, Cara J. Ellison, Paul R. Elliott, Martina Schuschnig, Krista Grimes, Marc S Dionne, Chihiro Sasakawa, Sean Munro, Sascha Martens, Felix Randow, "TECPR1 conjugates LC3 to damaged endomembranes upon detection of sphingomyelin exposure", The Embo Journal, 66 (2023), DOI: 10.15252/embj.2022113012
- Rhiannon M. Evans, Stephen E. Beaton, Patricia Rodriguez Macia, Yunjie Pang, Kin Long Wong, Leonie Kertess, William K. Myers, Ragnar Bjornsson, Philip A. Ash, Kylie A. Vincent, Stephen B. Carr, Fraser A. Armstrong, "Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe]-hydrogenase 'Hyd-2' from Escherichia coli", Chemical Science, 108 (2023), DOI: 10.1039/D2SC05641K
- [Thesis] Harold Grosjean, "Integrative approaches in fragment-based drug discovery" (2023)
- Essam Metwally, Victor Mak, Aileen Soriano, Matthias Zebisch, H. Leonardo Silvestre, Paul A. Mcewan, Grigori Ermakov, Maribel Beaumont, Paul Tawa, John J. Barker, Rose Yen, Akash Patel, Yeon-Hee Lim, David Healy, Jennifer Hanisak, Alan C. Cheng, Tom Greshock, Thierry O. Fischmann, "Structural insights into selective small molecule activation of PKG1α", Communications Biology, 6 (2023), DOI: 10.1038/s42003-023-05095-4
- [Science Highlight] Diamond Light Source, "A carnivorous plant offers hope of a therapy for coeliac disease" (2023)
- Vijil Chenthamarakshan, Samuel C. Hoffman, C. David Owen, Petra Lukacik, Claire Strain-Damerell, Daren Fearon, Tika R. Malla, Anthony Tumber, Christopher J. Schofield, Helen M. E. Duyvesteyn, Wanwisa Dejnirattisai, Loic Carrique, Thomas S. Walter, Gavin R. Screaton, Tetiana Matviiuk, Aleksandra Mojsilovic, Jason Crain, Martin A. Walsh, David I. Stuart, Payel Das, "Accelerating drug target inhibitor discovery with a deep generative foundation model", Science Advances, 9 (2023), DOI: 10.1126/sciadv.adg7865
- Jonathan Cook, Tyler C. Baverstock, Martin b. L. Mcandrew, David I. Roper, Phillip j. Stansfeld, Allister Crow, "Activator-induced conformational changes regulate division-associated peptidoglycan amidases", Proceedings Of The National Academy Of Sciences, 120 (2023), DOI: 10.1073/pnas.2302580120
- Daniel J Shaw, Lorna C. Waters, Sarah L Strong, Monika-Sarah E. D. Schulze, Gregory M Greetham, Michael Towrie, Anthony W. Parker, Christine E. Prosser, Alistair J. Henry, Alistair D. G. Lawson, Mark D. Carr, Richard J. Taylor, Neil T. Hunt, Frederick W Muskett, "Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism", Chemical Science (2023), DOI: 10.1039/D3SC00728F
- Hira Khan, Takashi Ochi, "Plant PAXX has an XLF ‐like function and stimulates DNA end‐joining by the Ku‐DNA ligase IV‐XRCC4 complex", The Plant Journal (2023), DOI: 10.1111/tpj.16359
- Richard J. Hopkinson, Anthony Tumber, Clarence Yapp, Rasheduzzaman Chowdhury, Weishen Aik, Ka Hing Che, Xuan Shirley Li, Jan B. L. Kristensen, Oliver N. F. King, Mun Chiang Chan, Kar Kheng Yeoh, Hwanho Choi, Louise Walport, Cyrille C. Thinnes, Jacob T. Bush, Clarisse Lejeune, Anna M. Rydzik, Nathan R. Rose, Eleanor A. Bagg, Michael A. Mcdonough, Tobias J. Krojer, Wyatt W. Yue, Stanley S. Ng, Lars Olsen, Paul E. Brennan, Udo Oppermann, Susanne Müller, Robert J. Klose, Peter J. Ratcliffe, Christopher J. Schofield, Akane Kawamura, "5-Carboxy-8-hydroxyquinoline is a broad spectrum 2-oxoglutarate oxygenase inhibitor which causes iron translocation", Chemical Science, 4 (2023), DOI: 10.1039/c3sc51122g
- Bartłomiej M. Kołaczkowski, Olga V. Moroz, Elena Blagova, Gideon J. Davies, Marie S. Møller, Anne S. Meyer, Peter Westh, Kenneth Jensen, Keith S. Wilson, Kristian B. R. M. Krogh, "Structural and functional characterization of a multi-domain GH92 α-1,2-mannosidase from Neobacillus novalis", Acta Crystallographica Section D Structural Biology, 79 (2023), DOI: 10.1107/S2059798323001663
- Jack B. Greisman, Lindsay Willmore, Christine Y. Yeh, Fabrizio Giordanetto, Sahar Shahamadtar, Hunter Nisonoff, Paul Maragakis, David E. Shaw, "Discovery and validation of the binding poses of allosteric fragment hits to protein tyrosine phosphatase 1b: from molecular dynamics simulations to X-ray crystallography", Journal Of Chemical Information And Modeling (2023), DOI: 10.1021/acs.jcim.3c00236
- Yang Zheng, Susanne Schroeder, Georgi K. Kanev, Sanaa S. Botros, Samia William, Abdel-Nasser A. Sabra, Louis Maes, Guy Caljon, Carmen Gil, Ana Martinez, Irene G. Salado, Koen Augustyns, Ewald Edink, Maarten Sijm, Erik De Heuvel, Iwan J. P. De Esch, Tiffany Van Der Meer, Marco Siderius, Geert Jan Sterk, David Brown, Rob Leurs, "To target or not to target Schistosoma mansoni cyclic nucleotide phosphodiesterase 4A?", International Journal Of Molecular Sciences, 24 (2023), DOI: 10.3390/ijms24076817
- Christopher J. Carnie, Lucy Armstrong, Marek Sebesta, Antonio Ariza, Xiaomeng Wang, Emily Graham, Kang Zhu, Dragana Ahel, "ERCC6L2 mitigates replication stress and promotes centromere stability", Cell Reports, 42 (2023), DOI: 10.1016/j.celrep.2023.112329
- Andre Schutzer Godoy, Aline Minalli Nakamura, Alice Douangamath, Yun Song, Gabriela Dias Noske, Victor Oliveira Gawriljuk , Rafaela Sachetto Fernandes, Humberto D'Muniz Pereira, Ketllyn irene Zagato Oliveira, Daren Fearon, Alexandre Dias, Tobias Krojer, Michael Fairhead, Alisa Powell, Louise Dunnett, Jose Brandao-Neto, Rachael Skyner, Rod Chalk, Dávid Bajusz, Miklós Bege, Anikó Borbás, György Miklós Keserű, Frank Von Delft, Glaucius Oliva, "Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease", Nucleic Acids Research, 579 (2023), DOI: 10.1093/nar/gkad314
- [Thesis] Larson Grimm, "Structural and functional elucidation of four putative PQS-binding proteins in Pseudomonas aeruginosa" (2023), DOI: 10.17863/CAM.101975
- Amalyn Nain-Perez, Oscar Nilsson, Aleksei Lulla, Liliana Håversen, Paul Brear, Sara Liljenberg, Marko Hyvonen, Jan Borén, Morten Grøtli, "Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators", European Journal Of Medicinal Chemistry, 250 (2023), DOI: 10.1016/j.ejmech.2023.115177
- Mona M. Katariya, Matthew Snee, Richard B. Tunnicliffe, Madeline E. Kavanagh, Helena I. M. Boshoff, Cecilia N. Amadi, Colin W. Levy, Andrew W. Munro, Chris Abell, David Leys, Anthony G. Coyne, Kirsty J. Mclean, "Structure based discovery of inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis", Chemistry – A European Journal (2023), DOI: 10.1002/chem.202203868
- Panagiota G. V. Liggri, Katerina E. Tsitsanou, Evgenia C. V. Stamati, Francesca Saitta, Christina E. Drakou, Demetres D. Leonidas, Dimitrios Fessas, Spyros E. Zographos, "The structure of AgamOBP5 in complex with the natural insect repellents Carvacrol and Thymol: Crystallographic, fluorescence and thermodynamic binding studies", International Journal Of Biological Macromolecules, 6 (2023), DOI: 10.1016/j.ijbiomac.2023.124009
- Luisana Avilan, Bruce R. Lichtenstein, Gerhard Koenig, Michael Zahn, Mark D. Allen, Liliana Oliveira, Matilda Clark, Victoria Bemmer, Rosie Graham, Harry P. Austin, Graham Dominick, Christopher W. Johnson, Gregg T. Beckham, John Mcgeehan, Andrew R. Pickford, "Concentration‐dependent inhibition of mesophilic PETases on poly(ethylene terephthalate) can be eliminated by enzyme engineering", Chemsuschem (2023), DOI: 10.1002/cssc.202202277
- Sumita Roy, Mirella Vivoli Vega, Jessica R. Ames, Nicole Britten, Amy Kent, Kim Evans, Michail N. Isupov, Nicholas J. Harmer, "The ROK kinase N-acetylglucosamine kinase uses a sequential random enzyme mechanism with successive conformational changes upon each substrate binding", Journal Of Biological Chemistry, 56 (2023), DOI: 10.1016/j.jbc.2023.103033
- Meriam Shahin, Devon Sheppard, Claire Raynaud, Jamie-Lee Berry, Ishwori Gurung, Lisete M. Silva, Ten Feizi, Yan Liu, Vladimir Pelicic, "Characterization of a glycan-binding complex of minor pilins completes the analysis of Streptococcus sanguinis type 4 pili subunits", Proceedings Of The National Academy Of Sciences, 120 (2023), DOI: 10.1073/pnas.2216237120
- Nergis Imprachim, Yuliana Yosaatmadja, Joseph A. Newman, "Crystal structures and fragment screening of SARS-CoV-2 NSP14 reveal details of exoribonuclease activation and mRNA capping and provide starting points for antiviral drug development", Nucleic Acids Research, 51, 475 - 487 (2023), DOI: 10.1093/nar/gkac1207
- William M. Dawson, Kathryn L. Shelley, Jordan M. Fletcher, D. Arne Scott, Lucia Lombardi, Guto G. Rhys, Tania J. Lagambina, Ulrike Obst, Antony J. Burton, Jessica A. Cross, George Davies, Freddie J. O. Martin, Francis J. Wiseman, R. Leo Brady, David Tew, Christopher W. Wood, Derek N. Woolfson, "Differential sensing with arrays of de novo designed peptide assemblies", Nature Communications, 14 (2023), DOI: 10.1038/s41467-023-36024-y
- Andrej Emanuel Cotman, Martina Durcik, Davide Benedetto Tiz, Federica Fulgheri, Daniela Secci, Maša Sterle, Štefan Možina, Žiga Skok, Nace Zidar, Anamarija Zega, Janez Ilaš, Lucija Peterlin Mašič, Tihomir Tomašič, Diarmaid Hughes, Douglas L. Huseby, Sha Cao, Linnéa Garoff, Talía Berruga Fernández, Paraskevi Giachou, Lisa Crone, Ivailo Simoff, Richard Svensson, Bryndis Birnir, Sergiy V. Korol, Zhe Jin, Francisca Vicente, Maria C. Ramos, Mercedes De La Cruz, Björn Glinghammar, Lena Lenhammar, Sara R. Henderson, Julia E. A. Mundy, Anthony Maxwell, Claren E. M. Stevenson, David M. Lawson, Guido V. Janssen, Geert Jan Sterk, Danijel Kikelj, "Discovery and hit-to-lead optimization of benzothiazole scaffold-based DNA gyrase inhibitors with potent activity against Acinetobacter baumannii and Pseudomonas aeruginosa", Journal Of Medicinal Chemistry (2023), DOI: 10.1021/acs.jmedchem.2c01597
- Laura C. Clark, Kate E. Atkin, Fiona Whelan, Andrew S. Brentnall, Gemma Harris, Aisling M. Towell, Johan P. Turkenburg, Yan Liu, Ten Feizi, Samuel C. Griffiths, Joan A. Geoghegan, Jennifer R. Potts, "Staphylococcal Periscope Proteins Aap, SasG and Pls project non-canonical legume-like lectin adhesin domains from the bacterial surface", Journal Of Biological Chemistry, 350 (2023), DOI: 10.1016/j.jbc.2023.102936
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