Instruments by Science Group
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy I03 Contact
Beamline Phone Number:
+44 (0) 1235 778707
Acting Principal Beamline Scientist:
Dave Hall
Tel: +44 (0) 1235 778926
E-mail: [email protected]
Science Group Leader
Dave Hall
Email: [email protected]
Tel: +44 (0) 1235 778926
I03 MX
Status: Operational
Beamsize: 90 µm x 20 µm
Detector: Eiger2 XE 16M
Wavelength: 0.50 - 2.07 Å
Energy: 6 - 25 keV
Detector: Eiger2 XE 16M
Wavelength: 0.50 - 2.07 Å
Energy: 6 - 25 keV
These publications are based on data gathered on beamline I03. If you are aware of any errors or publications that should be listed here, please send details to [email protected].
134 items found for 2023 [total: 2353]
Discovery of ginisortamab, a potent and novel anti-gremlin-1 antibody in clinical development for the treatment of cancer Mabs, 15 Dec 2023 DOI: 10.1080/19420862.2023.2289681
Deciphering the synthetic and refolding strategy of a cysteine-rich domain in the tumor necrosis factor receptor (TNF-R) for racemic crystallography analysis and D-peptide ligand discovery Acs Bio & Med Chem Au, Dec 2023 DOI: 10.1021/acsbiomedchemau.3c00060
Small‐molecule positive allosteric modulation of homomeric kainate receptors GluK1‐3: development of screening assays and insight into GluK3 structure The Febs Journal, Dec 2023 DOI: 10.1111/febs.17046
Journal Paper I03-Macromolecular Crystallography
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
An ion-pair induced intermediate complex captured in Class D carbapenemase reveals chloride ion as a Janus effector modulating activity Acs Central Science, Dec 2023 DOI: 10.1021/acscentsci.3c00609
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
Widespread family of NAD+-dependent sulfoquinovosidases at the gateway to sulfoquinovose catabolism Journal Of The American Chemical Society, Dec 2023 DOI: 10.1021/jacs.3c11126
Optimization of selectivity and pharmacokinetic properties of salt-inducible kinase inhibitors that led to the discovery of pan-SIK inhibitor GLPG3312 Journal Of Medicinal Chemistry, Dec 2023 DOI: 10.1021/acs.jmedchem.3c01428
β-L-Arabinofurano-cyclitol aziridines are covalent broad-spectrum inhibitors and activity-based probes for retaining β-L-arabinofuranosidases Acs Chemical Biology, Dec 2023 DOI: 10.1021/acschembio.3c00558
The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents European Journal Of Medicinal Chemistry, 10 Nov 2023 DOI: 10.1016/j.ejmech.2023.115946
Journal Paper I03-Macromolecular Crystallography
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
Crystal structures of the DE x H-box RNA helicase DHX9 Acta Crystallographica Section D Structural Biology, 79 Nov 2023 DOI: 10.1107/S2059798323007611
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
Dual function of OmpM as outer membrane tether and nutrient uptake channel in diderm Firmicutes Nature Communications, 14 Nov 2023 DOI: 10.1038/s41467-023-42601-y
Trans-cyclosulfamidate mannose-configured cyclitol allows isoform-dependent inhibition of GH47 α-D-mannosidases through a bump–hole strategy Chemical Science, 139 Nov 2023 DOI: 10.1039/D3SC05016E
Contactin 2 homophilic adhesion structure and conformational plasticity Structure, 11 Nov 2023 DOI: 10.1016/j.str.2023.10.012
A recombinant approach for stapled peptide discovery yields inhibitors of the RAD51 recombinase Chemical Science, 20 Nov 2023 DOI: 10.1039/D3SC03331G
Recognition and reprogramming of E3 ubiquitin ligase surfaces by α-helical peptides Nature Communications, 14 Nov 2023 DOI: 10.1038/s41467-023-42395-z
Defining the molecular architecture, metal dependence, and distribution of metal-dependent class II sulfofructose-1-phosphate aldolases Journal Of Biological Chemistry, 20 Oct 2023 DOI: 10.1016/j.jbc.2023.105338
Selective and bioavailable HDAC6 2-(difluoromethyl)-1,3,4-oxadiazole substrate inhibitors and modeling of their bioactivation mechanism Journal Of Medicinal Chemistry, 50 Oct 2023 DOI: 10.1021/acs.jmedchem.3c01269
Journal Paper I03-Macromolecular Crystallography
Structure-guided optimisation of N -hydroxythiazole-derived inhibitors of factor inhibiting hypoxia-inducible factor-α Chemical Science, 30 Oct 2023 DOI: 10.1039/D3SC04253G
αβ,α′β′-Diepoxyketones are mechanism-based inhibitors of nucleophilic cysteine enzymes Chemical Communications, 59 Oct 2023 DOI: 10.1039/D3CC02932H
Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer’s disease Journal Of Biological Chemistry, 20 Oct 2023 DOI: 10.1016/j.jbc.2023.105382
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
The development of a broad-spectrum retaining β-exo-galactosidase activity-based probe Organic & Biomolecular Chemistry, 21 Oct 2023 DOI: 10.1039/D3OB01261A
Journal Paper I03-Macromolecular Crystallography
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
Phage display uncovers a sequence motif that drives polypeptide binding to a conserved regulatory exosite of O-GlcNAc transferase Proceedings Of The National Academy Of Sciences, 120 Oct 2023 DOI: 10.1073/pnas.2303690120
Journal Paper I03-Macromolecular Crystallography
Experimental phasing opportunities for macromolecular crystallography at very long wavelengths Communications Chemistry, 6 Oct 2023 DOI: 10.1038/s42004-023-01014-0
Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2 Nature Communications, 14 Oct 2023 DOI: 10.1038/s41467-023-41894-3
Mechanism of substrate hydrolysis by the human nucleotide pool sanitiser DNPH1 Nature Communications, 14 Oct 2023 DOI: 10.1038/s41467-023-42544-4
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural insights on the nucleoprotein C-terminal domain of Měnglà virus Microbiology Spectrum, Oct 2023 DOI: 10.1128/spectrum.02373-23
Acetylation-dependent coupling between G6PD activity and apoptotic signaling Nature Communications, 14 Oct 2023 DOI: 10.1038/s41467-023-41895-2
A unique borrelial protein facilitates microbial immune evasion Mbio, 14 Oct 2023 DOI: 10.1128/mbio.02135-23
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
Structural and functional insights into the Pseudomonas aeruginosa glycosyltransferase WaaG and the implications for lipopolysaccharide biosynthesis Journal Of Biological Chemistry, 280 Sept 2023 DOI: 10.1016/j.jbc.2023.105256
Rhs NADase effectors and their immunity proteins are exchangeable mediators of inter-bacterial competition in Serratia Nature Communications, 14 Sept 2023 DOI: 10.1038/s41467-023-41751-3
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
Promiscuous recognition of MR1 drives self-reactive mucosal-associated invariant T cell responses Journal Of Experimental Medicine, 220 Sept 2023 DOI: 10.1084/jem.20221939
Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase Nature Communications, 14 Sept 2023 DOI: 10.1038/s41467-023-41238-1
Structure-based optimization of covalent, small-molecule stabilizers of the 14-3-3σ/ERα protein–protein interaction from nonselective fragments Journal Of The American Chemical Society, 110 Sept 2023 DOI: 10.1021/jacs.3c05161
Structural and functional analyses of Burkholderia pseudomallei BPSL1038 reveal a Cas-2/VapD nuclease sub-family Communications Biology, 6 Sept 2023 DOI: 10.1038/s42003-023-05265-4
The crystal structure of tyrosinase from Verrucomicrobium spinosum reveals it to be an atypical bacterial tyrosinase Biomolecules, 13 Sept 2023 DOI: 10.3390/biom13091360
An expandable, modular de novo protein platform for precision redox engineering Proceedings Of The National Academy Of Sciences, 120 Aug 2023 DOI: 10.1073/pnas.2306046120
BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B12 uptake in gut Bacteroides Nature Communications, 14 Aug 2023 DOI: 10.1038/s41467-023-40427-2
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Fighting back against devastating parasites Aug 2023
Science Highlight I03-Macromolecular Crystallography
Optical control of ultrafast structural dynamics in a fluorescent protein Nature Chemistry, 4 Aug 2023 DOI: 10.1038/s41557-023-01275-1
Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases Chemical Science, 21 Aug 2023 DOI: 10.1039/D3SC01021J
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
5-substituted pyridine-2,4-dicarboxylate derivatives have potential for selective inhibition of human jumonji-c domain-containing protein 5 Journal Of Medicinal Chemistry, 8 Aug 2023 DOI: 10.1021/acs.jmedchem.3c01114
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Redox driven B12-ligand switch drives CarH photoresponse Nature Communications, 14 Aug 2023 DOI: 10.1038/s41467-023-40817-6
Stability engineering of ferulic acid decarboxylase unlocks enhanced aromatic acid decarboxylation Current Research In Chemical Biology, 10 Aug 2023 DOI: 10.1016/j.crchbi.2023.100043
Discovery, SAR study of GST inhibitors from a novel quinazolin-4(1H)-one focused DNA-encoded library Journal Of Medicinal Chemistry, Aug 2023 DOI: 10.1021/acs.jmedchem.2c02129
Journal Paper I03-Macromolecular Crystallography
Optimization of M3 antagonist–PDE4 Inhibitor (MAPI) dual pharmacology molecules for the treatment of COPD Journal Of Medicinal Chemistry, 66 Aug 2023 DOI: 10.1021/acs.jmedchem.3c01012
Journal Paper I03-Macromolecular Crystallography
Thermostable homologues of the periplasmic siderophore-binding protein CeuE from Geobacillus stearothermophilus and Parageobacillus thermoglucosidasius Acta Crystallographica Section D Structural Biology, 79 Aug 2023 DOI: 10.1107/S2059798323004473
Design of heme enzymes with a tunable substrate binding pocket adjacent to an open metal coordination site Journal Of The American Chemical Society, 145 Jul 2023 DOI: 10.1021/jacs.3c02742
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
Structural basis of bacterial glyeans biosynthesis and processing: impact in human health and disease Jul 2023
Thesis I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Engineering of a reductive aminase to enable the synthesis of a key intermediate to a CDK 2/4/6 inhibitor Acs Catalysis, Jul 2023 DOI: 10.1021/acscatal.3c01534
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
Identification of structural determinants of nicotinamide phosphoribosyl transferase (NAMPT) activity and substrate selectivity Journal Of Structural Biology, 66 Jul 2023 DOI: 10.1016/j.jsb.2023.108004
Journal Paper I03-Macromolecular Crystallography
From tethered to freestanding stabilizers of 14‐3‐3 protein‐protein interactions via fragment linking Angewandte Chemie International Edition, Jul 2023 DOI: 10.1002/anie.202308004
Regio‐ and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X‐ray crystallography and computational modeling The Febs Journal, Jul 2023 DOI: 10.1111/febs.16906
N-acetylmuramic acid recognition by MurK kinase from the MurNAc auxotrophic oral pathogen Tannerella forsythia Journal Of Biological Chemistry, 38 Jul 2023 DOI: 10.1016/j.jbc.2023.105076
Contacts in the nervous system: Structural insights into contactin mediated neural adhesion & signaling Jul 2023
Thesis B21-High Throughput SAXS I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Integrative approaches in fragment-based drug discovery Jul 2023
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Systematic study of heteroarene stacking using a congeneric set of molecular glues for procaspase-6 Journal Of Medicinal Chemistry, 66 Jul 2023 DOI: 10.1021/acs.jmedchem.3c00590
Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis Acta Crystallographica Section D Structural Biology, 79 June 2023 DOI: 10.1107/S2059798323003613
Molecular basis for the reversible ADP-ribosylation of guanosine bases Molecular Cell, 116 June 2023 DOI: 10.1016/j.molcel.2023.06.013
The structural basis of the talin-KANK1 interaction that coordinates the actin and microtubule cytoskeletons at focal adhesions Open Biology, 13 June 2023 DOI: 10.1098/rsob.230058
Eyes on topical ocular disposition: the considered design of a lead Janus kinase (JAK) inhibitor that utilizes a unique azetidin-3-amino bridging scaffold to attenuate off-target kinase activity, while driving potency and aqueous solubility Journal Of Medicinal Chemistry, June 2023 DOI: 10.1021/acs.jmedchem.3c00519
Journal Paper I03-Macromolecular Crystallography
Discovery and optimization of the first ATP competitive Type-III c-MET inhibitor Journal Of Medicinal Chemistry, June 2023 DOI: 10.1021/acs.jmedchem.3c00401
Development of plastic degrading enzymes for future industrial PET biorecycling June 2023
Thesis I03-Macromolecular Crystallography
Leveraging local perturbations to map allosteric networks of phosphatases June 2023
Thesis I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Outer membrane utilisomes mediate glycan uptake in gut Bacteroidetes Nature, 10 June 2023 DOI: 10.1038/s41586-023-06146-w
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography
An anti-biofilm cyclic peptide targets a secreted aminopeptidase from P. aeruginosa Nature Chemical Biology, 60 June 2023 DOI: 10.1038/s41589-023-01373-8
Exploring the 5-substituted 2-aminobenzothiazole-based DNA Gyrase B inhibitors active against ESKAPE pathogens Acs Omega, June 2023 DOI: 10.1021/acsomega.3c01930
Structural insights into the DNA recognition mechanism by the bacterial transcription factor PdxR Nucleic Acids Research, 33 June 2023 DOI: 10.1093/nar/gkad552
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
A small-molecule PI3Kα activator for cardioprotection and neuroregeneration Nature, 6 May 2023 DOI: 10.1038/s41586-023-05972-2
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Structure–function study of a Ca 2+ -independent metacaspase involved in lateral root emergence Proceedings Of The National Academy Of Sciences, 120 May 2023 DOI: 10.1073/pnas.2303480120
Journal Paper I03-Macromolecular Crystallography
Serum albumin binding knob domains engineered within a VH framework III bispecific antibody format and as chimeric peptides Frontiers In Immunology, 14 May 2023 DOI: 10.3389/fimmu.2023.1170357
Utilization of dietary mixed-linkage β-glucans by the Firmicute Blautia producta Journal Of Biological Chemistry, 53 May 2023 DOI: 10.1016/j.jbc.2023.104806
Versatile chemo-biocatalytic cascade driven by a thermophilic and irreversible C–C bond-forming α-oxoamine synthase Acs Sustainable Chemistry & Engineering, 55 May 2023 DOI: 10.1021/acssuschemeng.3c00243
Structural and biochemical characterization establishes a detailed understanding of KEAP1-CUL3 complex assembly Free Radical Biology And Medicine, 148 May 2023 DOI: 10.1016/j.freeradbiomed.2023.04.021
In vitro selection of macrocyclic peptide inhibitors containing cyclic γ2,4-amino acids targeting the SARS-CoV-2 main protease Nature Chemistry, 81 May 2023 DOI: 10.1038/s41557-023-01205-1
Resurrection of plant disease resistance proteins via helper NLR bioengineering Science Advances, 9 May 2023 DOI: 10.1126/sciadv.adg3861
Design of rigid protein–protein interaction inhibitors enables targeting of undruggable Mcl-1 Proceedings Of The National Academy Of Sciences, 120 May 2023 DOI: 10.1073/pnas.2221967120
Journal Paper I03-Macromolecular Crystallography
Effector target-guided engineering of an integrated domain expands the disease resistance profile of a rice NLR immune receptor Elife, 12 May 2023 DOI: 10.7554/eLife.81123
High-throughput screen with the L,D-transpeptidase LdtMt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors Chemical Science, May 2023 DOI: 10.1039/D2SC06858C
Engineering mutually orthogonal PylRS/tRNA pairs for dual encoding of functional histidine analogues Protein Science, Apr 2023 DOI: 10.1002/pro.4640
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
An ancient metalloenzyme evolves through metal preference modulation Nature Ecology & Evolution, 31 Apr 2023 DOI: 10.1038/s41559-023-02012-0
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A heme pocket aromatic quadrupole modulates gas binding to cytochrome c′-β: implications for NO sensors Journal Of Biological Chemistry, 113 Apr 2023 DOI: 10.1016/j.jbc.2023.104742
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography 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
PK1 from Drosophila obscurin is an inactive pseudokinase with scaffolding properties Open Biology, 13 Apr 2023 DOI: 10.1098/rsob.220350
Structural analysis of Bacillus subtilis sigma factors Microorganisms, 11 Apr 2023 DOI: 10.3390/microorganisms11041077
Structural and mechanistic investigations of the key esterification step in mupirocin and thiomarinol biosynthesis Apr 2023
Thesis I03-Macromolecular Crystallography I04-Macromolecular Crystallography
A systematic approach to the discovery of protein–protein interaction stabilizers Acs Central Science, Apr 2023 DOI: 10.1021/acscentsci.2c01449
Discovery of an in vivo chemical probe for BCL6 inhibition by optimization of tricyclic quinolinones Journal Of Medicinal Chemistry, Apr 2023 DOI: 10.1021/acs.jmedchem.3c00155
New studies towards lignin valorisation Apr 2023
Science Highlight B21-High Throughput SAXS I03-Macromolecular Crystallography I23-Long wavelength MX
IgE, IgE receptors and anti-IgE biologics: protein structures and mechanisms of action Annual Review Of Immunology, 41 Apr 2023 DOI: 10.1146/immunol.2023.41.issue-1
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
Characterization of the l-arabinofuranose-specific GafABCD ABC transporter essential for l-arabinose-dependent growth of the lignocellulose-degrading bacterium Shewanella sp. ANA-3 Microbiology, 169 Mar 2023 DOI: 10.1099/mic.0.001308
Rapid escape of new SARS-CoV-2 Omicron variants from BA.2 directed antibody responses Cell Reports, Mar 2023 DOI: 10.1016/j.celrep.2023.112271
Structural and biophysical characterization of the Borna disease virus 1 phosphoprotein Acta Crystallographica Section F Structural Biology Communications, 79 Mar 2023 DOI: 10.1107/S2053230X23000717
Structural basis of the inhibition of cystathionine γ‐lyase from Toxoplasma gondii by propargylglycine and cysteine Protein Science, Mar 2023 DOI: 10.1002/pro.4619
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B Elife, 12 Mar 2023 DOI: 10.7554/eLife.84632
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Interactions of hydrolyzed β-lactams with the L1 metallo-β-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products Journal Of Biological Chemistry, 399 Mar 2023 DOI: 10.1016/j.jbc.2023.104606
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Immunodominant surface epitopes power immune evasion in the African trypanosome Cell Reports, 42 Mar 2023 DOI: 10.1016/j.celrep.2023.112262
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)
Domain shuffling of a highly mutable ligand binding fold drives adhesin generation across the bacterial kingdom Proteins: Structure, Function, And Bioinformatics, Mar 2023 DOI: 10.1002/prot.26487
Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor European Journal Of Medicinal Chemistry, 25 Feb 2023 DOI: 10.1016/j.ejmech.2023.115231
Journal Paper I03-Macromolecular Crystallography
Crystal structure and ligandability of the 14-3-3/pyrin interface Biochemical And Biophysical Research Communications, 10 Feb 2023 DOI: 10.1016/j.bbrc.2023.02.013
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Discovery and development strategies for SARS-CoV-2 NSP3 macrodomain inhibitors Pathogens, 12 Feb 2023 DOI: 10.3390/pathogens12020324
A conserved zinc-binding site in Acinetobacter baumannii PBP2 required for elongasome-directed bacterial cell shape Proceedings Of The National Academy Of Sciences, 120 Feb 2023 DOI: 10.1073/pnas.2215237120
Initiation of fatty acid biosynthesis in Pseudomonas putida KT2440 Metabolic Engineering, 3 Feb 2023 DOI: 10.1016/j.ymben.2023.02.006
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
Structure and mechanism of sulfofructose transaldolase, a key enzyme in sulfoquinovose metabolism Structure, 45 Feb 2023 DOI: 10.1016/j.str.2023.01.010
Synthesis of uronic acid 1-azasugars as putative inhibitors of α-iduronidase, β-glucuronidase and heparanase Chembiochem, 24 Feb 2023 DOI: 10.1002/cbic.202200619
Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation Proceedings Of The National Academy Of Sciences, 120 Jan 2023 DOI: 10.1073/pnas.2212246120
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I23-Long wavelength MX open access
Nonspecific binding of adenosine tripolyphosphate and tripolyphosphate modulates the phase behavior of lysozyme Journal Of The American Chemical Society, 2 Jan 2023 DOI: 10.1021/jacs.2c09615
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
AmiP from hyperthermophilic Thermus parvatiensis prophage is a thermoactive and ultrathermostable peptidoglycan lytic amidase Protein Science, Jan 2023 DOI: 10.1002/pro.4585
Natural and synthetic 2-oxogluturate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2 Journal Of Biological Chemistry, 279 Jan 2023 DOI: 10.1016/j.jbc.2023.102873
Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity European Journal Of Medicinal Chemistry, 519 Jan 2023 DOI: 10.1016/j.ejmech.2023.115132
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
Identification of novel small molecule ligands for JAK2 pseudokinase domain Pharmaceuticals, 16 Jan 2023 DOI: 10.3390/ph16010075
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
Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase Open Biology, 13 Jan 2023 DOI: 10.1098/rsob.220287
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
[1,2,4]Triazolo[3,4-b]benzothiazole scaffold as versatile nicotinamide mimic allowing nanomolar inhibition of different PARP enzymes Journal Of Medicinal Chemistry, 40 Jan 2023 DOI: 10.1021/acs.jmedchem.2c01460
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- Yasmin Bay, Raminta Venskutonytė, Stine M. Frantsen, Thor S. Thorsen, Maria Musgaard, Karla Frydenvang, Pierre Francotte, Bernard Pirotte, Philip C. Biggin, Anders S. Kristensen, Thomas Boesen, Darryl S. Pickering, Michael Gajhede, Jette S. Kastrup, "Small‐molecule positive allosteric modulation of homomeric kainate receptors GluK1‐3: development of screening assays and insight into GluK3 structure", The Febs Journal (2023), DOI: 10.1111/febs.17046
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- Qi Zhou, Pablo Catalán, Helen Bell, Patrick Baumann, Rebekah Cooke, Rhodri Evans, Jianhua Yang, Zhen Zhang, Davide Zappalà, Ye Zhang, George Michael Blackburn, Yuan He, Yi Jin, "An ion-pair induced intermediate complex captured in Class D carbapenemase reveals chloride ion as a Janus effector modulating activity", Acs Central Science (2023), DOI: 10.1021/acscentsci.3c00609
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- Arashdeep Kaur, Isabelle B. Pickles, Mahima Sharma, Niccolay Madeido Soler, Nichollas E. Scott, Sacha J. Pidot, Ethan D. Goddard-Borger, Gideon J. Davies, Spencer J. Williams, "Widespread family of NAD+-dependent sulfoquinovosidases at the gateway to sulfoquinovose catabolism", Journal Of The American Chemical Society (2023), DOI: 10.1021/jacs.3c11126
- Taouès Temal-Laib, Christophe Peixoto, Nicolas Desroy, Elsa De Lemos, Florence Bonnaterre, Natacha Bienvenu, Olivier Picolet, Eric Sartori, Denis Bucher, Miriam López-Ramos, Carlos Roca Magadán, Wendy Laenen, Thomas Flower, Patrick Mollat, Olivier Bugaud, Robert Touitou, Anna Pereira Fernandes, Stephanie Lavazais, Alain Monjardet, Monica Borgonovi, Romain Gosmini, Reginald Brys, David Amantini, Steve De Vos, Martin Andrews, "Optimization of selectivity and pharmacokinetic properties of salt-inducible kinase inhibitors that led to the discovery of pan-SIK inhibitor GLPG3312", Journal Of Medicinal Chemistry (2023), DOI: 10.1021/acs.jmedchem.3c01428
- Valentina Borlandelli, Wendy Offen, Olga Moroz, Alba Nin-Hill, Nicholas Mcgregor, Lars Binkhorst, Akihiro Ishiwata, Zachary Armstrong, Marta Artola, Carme Rovira, Gideon J. Davies, Herman S. Overkleeft, "β-L-Arabinofurano-cyclitol aziridines are covalent broad-spectrum inhibitors and activity-based probes for retaining β-L-arabinofuranosidases", Acs Chemical Biology (2023), DOI: 10.1021/acschembio.3c00558
- Pasquale Linciano, Cecilia Pozzi, Giusy Tassone, Giacomo Landi, Stefano Mangani, Matteo Santucci, Rosaria Luciani, Stefania Ferrari, Nuno Santarem, Lorenzo Tagliazucchi, Anabela Cordeiro-Da-Silva, Michele Tonelli, Donatella Tondi, Laura Bertarini, Sheraz Gul, Gesa Witt, Carolina B. Moraes, Luca Costantino, Maria Paola Costi, "The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents", European Journal Of Medicinal Chemistry, 10 (2023), DOI: 10.1016/j.ejmech.2023.115946
- 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
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- 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
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- [Thesis] Itxaso Anso, "Structural basis of bacterial glyeans biosynthesis and processing: impact in human health and disease" (2023)
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