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].
174 items found for 2019 [total: 2353]
Discovery of new and potent InhA inhibitors as anti-tuberculosis agents: structure based virtual screening validated by biological assays and x-ray crystallography Journal Of Chemical Information And Modeling, Dec 2019 DOI: 10.1021/acs.jcim.9b00918
Journal Paper I03-Macromolecular Crystallography
Structural insights into the intracellular region of the human magnesium transport mediator CNNM4 International Journal Of Molecular Sciences, 20 Dec 2019 DOI: 10.3390/ijms20246279
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
The discovery of 7-methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a potent and selective DNA-dependent protein kinase (DNA-PK) inhibitor Journal Of Medicinal Chemistry, Dec 2019 DOI: 10.1021/acs.jmedchem.9b01684
Crystal structures and calorimetry reveal catalytically relevant binding mode of coproporphyrin and coproheme in coproporphyrin ferrochelatase The Febs Journal, Dec 2019 DOI: 10.1111/febs.15164
Recognition and processing of branched DNA substrates by Slx1–Slx4 nuclease Nucleic Acids Research, 47 Dec 2019 DOI: 10.1093/nar/gkz842
An inhibitor of complement C5 provides structural insights into activation Proceedings Of The National Academy Of Sciences, 117 Dec 2019 DOI: 10.1073/pnas.1909973116
Structural basis for Fullerene geometry in a human endogenous retrovirus capsid Nature Communications, 10 Dec 2019 DOI: 10.1038/s41467-019-13786-y
The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site Malaria Journal, 18 Dec 2019 DOI: 10.1186/s12936-019-3043-0
Single-domain antibodies as crystallization chaperones to enable structure-based inhibitor development for RBR E3 ubiquitin ligases Cell Chemical Biology, Dec 2019 DOI: 10.1016/j.chembiol.2019.11.007
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Selective engagement of FcγRIV by a M2e-specific single domain antibody construct protects against influenza A virus infection Frontiers In Immunology, 10 Dec 2019 DOI: 10.3389/fimmu.2019.02920
The crystal structure of human forkhead box N1 in complex with DNA reveals the structural basis for forkhead box family specificity Journal Of Biological Chemistry, Dec 2019 DOI: 10.1074/jbc.RA119.010365
Structure‐activity relationship and crystallographic studies on 4‐hydroxypyrimidine HIF prolyl hydroxylase domain inhibitors Chemmedchem, 13 Dec 2019 DOI: 10.1002/cmdc.201900557
Defining the remarkable structural malleability of a bacterial surface protein Rib domain implicated in infection Proceedings Of The National Academy Of Sciences, 64 Dec 2019 DOI: 10.1073/pnas.1911776116
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Synthesis and biological investigation of (+)-JD1, an organometallic BET bromodomain inhibitor Organometallics, Dec 2019 DOI: 10.1021/acs.organomet.9b00750
Two-site recognition of Staphylococcus aureus peptidoglycan by lysostaphin SH3b Nature Chemical Biology, 51 Nov 2019 DOI: 10.1038/s41589-019-0393-4
Journal Paper I03-Macromolecular Crystallography
Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1 Acta Crystallographica Section D Structural Biology, 75 Nov 2019 DOI: 10.1107/S2059798319014116
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The Plasmodium falciparum Hsp70-x chaperone assists the heat stress response of the malaria parasite The Faseb Journal, Nov 2019 DOI: 10.1096/fj.201901741R
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Design and structural characterisation of olfactomedin-1 variants as tools for functional studies Bmc Molecular And Cell Biology, 20 Nov 2019 DOI: 10.1186/s12860-019-0232-1
Desolvation of the substrate binding protein TauA dictates ligand specificity for the alkanesulfonate ABC importer TauABC Biochemical Journal, Nov 2019 DOI: 10.1042/BCJ20190779
Journal Paper I03-Macromolecular Crystallography I23-Long wavelength MX I24-Microfocus Macromolecular Crystallography open access
Mechanism of synergistic actin filament pointed end depolymerization by cyclase-associated protein and cofilin Nature Communications, 10 Nov 2019 DOI: 10.1038/s41467-019-13213-2
Crystal structure of the catalytic D2 domain of the AAA + ATPase p97 reveals a putative helical split‐washer‐type mechanism for substrate unfolding Febs Letters, Nov 2019 DOI: 10.1002/1873-3468.13667
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase Iucrj, 6 Nov 2019 DOI: 10.1107/S2052252519012399
A structural basis for antibody-mediated neutralization of Nipah virus reveals a site of vulnerability at the fusion glycoprotein apex Proceedings Of The National Academy Of Sciences, 123 Nov 2019 DOI: 10.1073/pnas.1912503116
Crystal structures of the Bacillus subtilis prophage lytic cassette proteins XepA and YomS Acta Crystallographica Section D Structural Biology, 75 Nov 2019 DOI: 10.1107/S2059798319013330
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation Scientific Reports, 9 Nov 2019 DOI: 10.1038/s41598-019-50702-2
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural insights into the DNA binding properties of ruthenium polypyridyl complexes Nov 2019
Thesis B23-Circular Dichroism I02-Macromolecular Crystallography I03-Macromolecular Crystallography
DNA SOS: Understanding DNA signaling pathways Nov 2019
Science Highlight I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Deciphering the molecular specificity of phenolic compounds as inhibitors or glycosyl acceptors of β-fructofuranosidase from Xanthophyllomyces dendrorhous Scientific Reports, 9 Nov 2019 DOI: 10.1038/s41598-019-53948-y
Scaffold-hopping identifies furano[2,3-d]pyrimidine amides as potent Notum inhibitors Bioorganic & Medicinal Chemistry Letters, Oct 2019 DOI: 10.1016/j.bmcl.2019.126751
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
The molecular basis of endolytic activity of a multidomain alginate lyase from Defluviitalea phaphyphila, a representative of a new lyase family, PLxx Journal Of Biological Chemistry, Oct 2019 DOI: 10.1074/jbc.RA119.010716
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Structure–activity relationships of cyclo(L-tyrosyl-L-tyrosine) derivatives binding to Mycobacterium tuberculosis CYP121: iodinated analogues promote shift to high-spin adduct Journal Of Medicinal Chemistry, Oct 2019 DOI: 10.1021/acs.jmedchem.9b01199
Journal Paper I03-Macromolecular Crystallography
Design, synthesis, and biological evaluation of novel indoles targeting the influenza PB2 cap binding region Journal Of Medicinal Chemistry, Oct 2019 DOI: 10.1021/acs.jmedchem.9b01091
Journal Paper I03-Macromolecular Crystallography
A chemical probe targeting AAK1 and BMP2K Acs Medicinal Chemistry Letters, Oct 2019 DOI: 10.1021/acsmedchemlett.9b00399
Journal Paper I03-Macromolecular Crystallography
Lessons from LIMK1 enzymology and their impact on inhibitor design Biochemical Journal, Oct 2019 DOI: 10.1042/BCJ20190517
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structural basis for enzymatic photocatalysis in chlorophyll biosynthesis Nature, 6 Oct 2019 DOI: 10.1038/s41586-019-1685-2
Solid-phase synthesis and structural characterisation of phosphoroselenolate-modified DNA: a backbone analogue which does not impose conformational bias and facilitates SAD X-ray crystallography Chemical Science, 230 Oct 2019 DOI: 10.1039/C9SC04098F
S-adenosyl methionine cofactor modifications enhance the biocatalytic repertoire of small molecule C-alkylation Angewandte Chemie International Edition, 38 Oct 2019 DOI: 10.1002/anie.201908681
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
A marine viral halogenase that iodinates diverse substrates Nature Chemistry, 117 Oct 2019 DOI: 10.1038/s41557-019-0349-z
Journal Paper I03-Macromolecular Crystallography
Elucidation of a sialic acid metabolism pathway in mucus-foraging Ruminococcus gnavus unravels mechanisms of bacterial adaptation to the gut Nature Microbiology, 14 Oct 2019 DOI: 10.1038/s41564-019-0590-7
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography VMXi-Versatile Macromolecular Crystallography in situ
A structure-guided molecular chaperone approach for restoring the transcriptional activity of the p53 cancer mutant Y220C Future Medicinal Chemistry, 11 Oct 2019 DOI: 10.4155/fmc-2019-0181
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Structure of the trypanosome transferrin receptor reveals mechanisms of ligand recognition and immune evasion Nature Microbiology, 1 Oct 2019 DOI: 10.1038/s41564-019-0589-0
Journal Paper I03-Macromolecular Crystallography
Structure-guided enhancement of selectivity of chemical probe inhibitors targeting bacterial seryl-tRNA synthetase Journal Of Medicinal Chemistry, Oct 2019 DOI: 10.1021/acs.jmedchem.9b01131
An oligomeric state‐dependent switch in the ER enzyme FICD regulates AMP ylation and de AMP ylation of BiP The Embo Journal, 66 Sept 2019 DOI: 10.15252/embj.2019102177
Bridges to stability: Engineering disulfide bonds towards enhanced lipase biodiesel synthesis Chemcatchem, Sept 2019 DOI: 10.1002/cctc.201901369
Journal Paper I03-Macromolecular Crystallography
Atomic-resolution crystal structures of the immune protein conglutinin from cow reveal specific interactions of its binding site with N -acetylglucosamine Journal Of Biological Chemistry, Sept 2019 DOI: 10.1074/jbc.RA119.010271
Building bridges in a series of estrogen receptor degraders: an application of metathesis in medicinal chemistry Acs Medicinal Chemistry Letters, 10 Sept 2019 DOI: 10.1021/acsmedchemlett.9b00370
A chemical probe for tudor domain protein spindlin1 to investigate chromatin function Journal Of Medicinal Chemistry, Sept 2019 DOI: 10.1021/acs.jmedchem.9b00562
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Covalent Aurora A regulation by the metabolic integrator coenzyme A Redox Biology, Sept 2019 DOI: 10.1016/j.redox.2019.101318
A family of dual-activity glycosyltransferase-phosphorylases mediates mannogen turnover and virulence in Leishmania parasites Cell Host & Microbe, 26 Sept 2019 DOI: 10.1016/j.chom.2019.08.009
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structures of influenza A virus RNA polymerase offer insight into viral genome replication Nature, 573 Sept 2019 DOI: 10.1038/s41586-019-1530-7
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography Krios I-Titan Krios I at Diamond
Regulation of the endosomal SNX27-retromer by OTULIN Nature Communications, 10 Sept 2019 DOI: 10.1038/s41467-019-12309-z
Oxidation of human copper chaperone Atox1 and disulfide bond cleavage by cisplatin and glutathione International Journal Of Molecular Sciences, 20 Sept 2019 DOI: 10.3390/ijms20184390
The structure of bactofilin filaments reveals their mode of membrane binding and lack of polarity Nature Microbiology, 16 Sept 2019 DOI: 10.1038/s41564-019-0544-0
Crystal structure of peptide‐bound neprilysin reveals key binding interactions Febs Letters, 46 Sept 2019 DOI: 10.1002/1873-3468.13602
Target highlights in CASP13: Experimental target structures through the eyes of their authors Proteins: Structure, Function, And Bioinformatics, 7 Sept 2019 DOI: 10.1002/prot.25805
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Crystal structure of human zinc-α2- glycoprotein in complex with fatty acid reveals multiple different modes of lipid binding Biochemical Journal, Sept 2019 DOI: 10.1042/BCJ20190354
Targeting of fumarate hydratase from Mycobacterium tuberculosis using allosteric inhibitors with a dimeric-binding mode Journal Of Medicinal Chemistry, Sept 2019 DOI: 10.1021/acs.jmedchem.9b01203
The ZT biopolymer: A self-assembling protein scaffold for stem cell applications International Journal Of Molecular Sciences, 20 Sept 2019 DOI: 10.3390/ijms20174299
Structural insights into diverse modes of ICAM-1 binding by Plasmodium falciparum -infected erythrocytes Proceedings Of The National Academy Of Sciences, 8 Sept 2019 DOI: 10.1073/pnas.1911900116
Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Protein engineering expands the effector recognition profile of a rice NLR immune receptor Elife, 8 Sept 2019 DOI: 10.7554/eLife.47713
Characterization and X-ray structure of the NADH-dependent coenzyme A disulfide reductase from Thermus thermophilus Biochimica Et Biophysica Acta (bba) - Bioenergetics, Sept 2019 DOI: 10.1016/j.bbabio.2019.148080
Journal Paper I03-Macromolecular Crystallography
Allosteric regulation of a prokaryotic small Ras-like GTPase contributes to cell polarity oscillations in bacterial motility Plos Biology, 17 Sept 2019 DOI: 10.1371/journal.pbio.3000459
Structural basis for activation of a diguanylate cyclase required for bacterial predation in Bdellovibrio Nature Communications, 10 Sept 2019 DOI: 10.1038/s41467-019-12051-6
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Structural basis of light-induced redox regulation in the Calvin–Benson cycle in cyanobacteria Proceedings Of The National Academy Of Sciences, 75 Sept 2019 DOI: 10.1073/pnas.1906722116
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography Krios I-Titan Krios I at Diamond Krios III-Titan Krios III at Diamond open access
New structure for human flu virus protein Sept 2019
Science Highlight B21-High Throughput SAXS I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography Krios I-Titan Krios I at Diamond
The role of the light chain in the structure and binding activity of two cattle antibodies that neutralize bovine respiratory syncytial virus Molecular Immunology, 112 Aug 2019 DOI: 10.1016/j.molimm.2019.04.026
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Structural and molecular insight into resistance mechanisms of first generation cMET inhibitors Acs Medicinal Chemistry Letters, Aug 2019 DOI: 10.1021/acsmedchemlett.9b00276
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A hydrophilic channel is involved in oxidative inactivation of a [NiFeSe] hydrogenase Acs Catalysis, Aug 2019 DOI: 10.1021/acscatal.9b02347
The lipid transfer protein Saposin B does not directly bind CD1d for lipid antigen loading Wellcome Open Research, 4 Aug 2019 DOI: 10.12688/wellcomeopenres.15368.2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A natural Diels‐Alder biocatalyst enables efficient [4 + 2] cycloaddition under harsh reaction conditions Chemcatchem, Aug 2019 DOI: 10.1002/cctc.201901285
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography
Molecular features of lipoprotein CD0873 – a potential vaccine against the human pathogen Clostridioides difficile Journal Of Biological Chemistry, Aug 2019 DOI: 10.1074/jbc.RA119.010120
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase Bioorganic & Medicinal Chemistry Letters, 29 Aug 2019 DOI: 10.1016/j.bmcl.2019.05.032
Journal Paper I03-Macromolecular Crystallography
Molecular basis of Class A β-lactamase inhibition by relebactam Antimicrobial Agents And Chemotherapy, Aug 2019 DOI: 10.1128/AAC.00564-19
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
The structure of a polygamous repressor reveals how phage-inducible chromosomal islands spread in nature Nature Communications, 10 Aug 2019 DOI: 10.1038/s41467-019-11504-2
The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model Nature Communications, 10 Aug 2019 DOI: 10.1038/s41467-019-11508-y
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Diversity of oligomerization in Drosophila semaphorins suggests a mechanism of functional fine-tuning Nature Communications, 10 Aug 2019 DOI: 10.1038/s41467-019-11683-y
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Heparan sulfates are critical regulators of the inhibitory megakaryocyte-platelet receptor G6b-B Elife, 8 Aug 2019 DOI: 10.7554/eLife.46840
Mapping the hydrophobic substrate binding site of phenylalanine ammonia lyase from petroselinum crispum Acs Catalysis, Aug 2019 DOI: 10.1021/acscatal.9b02108
Journal Paper I03-Macromolecular Crystallography
Developing chemical tools for the inhibition of activin A signalling Aug 2019 DOI: 10.17863/CAM.54235
Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Molecular tuning of farnesoid X receptor partial agonism Nature Communications, 10 Jul 2019 DOI: 10.1038/s41467-019-10853-2
Crystal structures and nuclear magnetic resonance studies of the Apo form of the c-MYC:MAX bHLHZip complex reveal a helical basic region in the absence of DNA Biochemistry, Jul 2019 DOI: 10.1021/acs.biochem.9b00296
Development of inhibitors against Mycobacterium abscessus tRNA (m 1 G37) methyltransferase (TrmD) using fragment-based approaches Journal Of Medicinal Chemistry, Jul 2019 DOI: 10.1021/acs.jmedchem.9b00809
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Novel and improved crystal structures of Haemophilus influenzae, E. coli and P. aeruginosa Penicillin-Binding-Protein 3 (PBP3) and N. gonorrhoeae PBP2: Towards a better understanding of β-lactam target-mediated resistance Journal Of Molecular Biology, Jul 2019 DOI: 10.1016/j.jmb.2019.07.010
Phosphite binding by the HtxB periplasmic binding protein depends on the protonation state of the ligand Scientific Reports, 9 Jul 2019 DOI: 10.1038/s41598-019-46557-2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
The lytic transglycosylase, LtgG, controls cell morphology and virulence in Burkholderia pseudomallei Scientific Reports, 9 Jul 2019 DOI: 10.1038/s41598-019-47483-z
Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2) Bioorganic & Medicinal Chemistry, Jul 2019 DOI: 10.1016/j.bmc.2019.06.026
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structural basis for recruitment of DAPK1 to the KLHL20 E3 ligase Structure, Jul 2019 DOI: 10.1016/j.str.2019.06.005
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structure-guided discovery of a selective Mcl-1 inhibitor with cellular activity Journal Of Medicinal Chemistry, Jul 2019 DOI: 10.1021/acs.jmedchem.9b00134
Crystal structures of CDC21-1 inteins from hyperthermophilic archaea reveal the selection mechanism for the highly conserved homing endonuclease insertion site Extremophiles, 58 Jul 2019 DOI: 10.1007/s00792-019-01117-4
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Structure of S-layer protein Sap reveals a mechanism for therapeutic intervention in anthrax Nature Microbiology, 8 Jul 2019 DOI: 10.1038/s41564-019-0499-1
Three thymine/adenine binding modes of the ruthenium complex Λ-[Ru(TAP) 2 (dppz)] 2+ to the G-quadruplex forming sequence d(TAGGGTT) shown by X-ray crystallography Chemical Communications, 5 Jul 2019 DOI: 10.1039/C9CC04316K
Journal Paper I03-Macromolecular Crystallography
A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites Communications Biology, 2 Jul 2019 DOI: 10.1038/s42003-019-0520-5
Positive functional synergy of structurally integrated artificial protein dimers assembled by Click chemistry Communications Chemistry, 2 Jul 2019 DOI: 10.1038/s42004-019-0185-5
Molecular basis of egg coat cross-linking sheds light on ZP1-associated female infertility Nature Communications, 10 Jul 2019 DOI: 10.1038/s41467-019-10931-5
Structure of KAP1 tripartite motif identifies molecular interfaces required for retroelement silencing Proceedings Of The National Academy Of Sciences, 60 Jul 2019 DOI: 10.1073/pnas.1901318116
Discovery of a first-in-class Receptor Interacting Protein 2 (RIP2) kinase specific clinical candidate, 2-((4-(Benzo[ d ]thiazol-5-ylamino)-6-( tert -butylsulfonyl)quinazolin-7-yl)oxy)ethyl dihydrogen phosphate, for the treatment of inflammatory diseases Journal Of Medicinal Chemistry, Jul 2019 DOI: 10.1021/acs.jmedchem.9b00575
Identification and structural analysis of the tripartite α-pore forming toxin of Aeromonas hydrophila Nature Communications, 10 Jul 2019 DOI: 10.1038/s41467-019-10777-x
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography open access
Cross-reactivity of a rice NLR immune receptor to distinct effectors from the rice blast pathogen Magnaporthe oryzae provides partial disease resistance Journal Of Biological Chemistry, Jul 2019 DOI: 10.1074/jbc.RA119.007730
Structural mechanism of synergistic activation of Aurora kinase B/C by phosphorylated INCENP Nature Communications, 10 Jul 2019 DOI: 10.1038/s41467-019-11085-0
Effect of methylation of adenine N6 on kink turn structure depends on location Rna Biology, June 2019 DOI: 10.1080/15476286.2019.1630797
Complex N-glycan breakdown by gut Bacteroides involves an extensive enzymatic apparatus encoded by multiple co-regulated genetic loci Nature Microbiology, 39 June 2019 DOI: 10.1038/s41564-019-0466-x
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength)
The hydrolase LpqI primes mycobacterial peptidoglycan recycling Nature Communications, 10 June 2019 DOI: 10.1038/s41467-019-10586-2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
A ubiquitin-binding domain that binds a structural fold distinct from that of ubiquitin Structure, June 2019 DOI: 10.1016/j.str.2019.05.003
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Human antibodies that slow erythrocyte invasion potentiate malaria-neutralizing antibodies Cell, June 2019 DOI: 10.1016/j.cell.2019.05.025
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access
KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe Nature Communications, 10 June 2019 DOI: 10.1038/s41467-019-10419-2
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
Unraveling the role of the secretor antigen in human rotavirus attachment to histo-blood group antigens Plos Pathogens, June 2019 DOI: 10.1371/journal.ppat.1007865
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Studies of the oligomerisation mechanism of a cystatin-based engineered protein scaffold Scientific Reports, 9 June 2019 DOI: 10.1038/s41598-019-45565-6
Structural and functional features of the C-terminal domain of ZnT8 June 2019
Thesis I03-Macromolecular Crystallography
Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping Philosophical Transactions Of The Royal Society A: Mathematical, Physical And Engineering Sciences, 377 June 2019 DOI: 10.1098/rsta.2018.0422
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Structure and ligand binding of the glutamine-II riboswitch Nucleic Acids Research, 78 June 2019 DOI: 10.1093/nar/gkz539
Crystal structure of the monomeric extracellular domain of α9 nicotinic receptor subunit in complex with α-conotoxin RgIA: molecular dynamics insights into RgIA binding to α9α10 nicotinic receptors Frontiers In Pharmacology, 10 May 2019 DOI: 10.3389/fphar.2019.00474
A noncanonical chromophore reveals structural rearrangements of the light-oxygen-voltage domain upon photoactivation Biochemistry, May 2019 DOI: 10.1021/acs.biochem.9b00255
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Navigating the structural landscape of de novo α-helical bundles Journal Of The American Chemical Society, May 2019 DOI: 10.1021/jacs.8b13354
Journal Paper I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography
Design and evolution of an enzyme with a non-canonical organocatalytic mechanism Nature, 453 May 2019 DOI: 10.1038/s41586-019-1262-8
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography
Rapid covalent-probe discovery by electrophile-fragment screening Journal Of The American Chemical Society, May 2019 DOI: 10.1021/jacs.9b02822
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access
The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry Nature Communications, 10 May 2019 DOI: 10.1038/s41467-019-10220-1
Journal Paper I03-Macromolecular Crystallography I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Phosphorylation-mediated interactions with TOPBP1 couple 53BP1 and 9-1-1 to control the G1 DNA damage checkpoint Elife, May 2019 DOI: 10.7554/eLife.44353
A low-potential terminal oxidase associated with the iron-only nitrogenase from the nitrogen-fixing bacterium Azotobacter vinelandii Journal Of Biological Chemistry, May 2019 DOI: 10.1074/jbc.RA118.007285
Distant non-obvious mutations influence the activity of a hyperthermophilic pyrococcus furiosus phosphoglucose isomerase Biomolecules, 9 May 2019 DOI: 10.3390/biom9060212
Journal Paper I03-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access
Unexpected roles of a tether harboring a tyrosine gatekeeper residue in modular nitrite reductase catalysis Acs Catalysis, May 2019 DOI: 10.1021/acscatal.9b01266
Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access
Structural basis for the delivery of activated sialic acid into Golgi for sialyation Nature Structural & Molecular Biology, 14 May 2019 DOI: 10.1038/s41594-019-0225-y
Journal Paper I03-Macromolecular Crystallography
The structure of a GH149 β‐(1 → 3) glucan phosphorylase reveals a new surface oligosaccharide binding site and additional domains that are absent in the disaccharide‐specific GH94 glucose‐β‐(1 → 3)‐glucose (laminaribiose) phosphorylase Proteins: Structure, Function And Bioinformatics, May 2019 DOI: 10.1002/prot.25745
Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome Acta Crystallographica Section F Structural Biology Communications, 75 May 2019 DOI: 10.1107/S2053230X19003169
C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays European Journal Of Medicinal Chemistry, May 2019 DOI: 10.1016/j.ejmech.2019.05.041
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Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT 2 by antifolate drugs Febs Letters, May 2019 DOI: 10.1002/1873-3468.13455
Establishing drug discovery and identification of hit series for the anti-apoptotic proteins, Bcl-2 and Mcl-1 Acs Omega, 4 May 2019 DOI: 10.1021/acsomega.9b00611
The intrinsic structure of poly(A) RNA determines the specificity of Pan2 and Caf1 deadenylases Nature Structural & Molecular Biology, 2 May 2019 DOI: 10.1038/s41594-019-0227-9
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TCR‐induced alteration of primary MHC peptide anchor residue European Journal Of Immunology, May 2019 DOI: 10.1002/eji.201948085
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Crystal structure of the catalytic domain of the Weissela oryzae botulinum‐like toxin Febs Letters, May 2019 DOI: 10.1002/1873-3468.13446
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Structural basis for inhibition of Plasmodium vivax invasion by a broadly neutralizing vaccine-induced human antibody Nature Microbiology, 6 May 2019 DOI: 10.1038/s41564-019-0462-1
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Caulobacter crescentus Hfq structure reveals a conserved mechanism of RNA annealing regulation Proceedings Of The National Academy Of Sciences, 16 May 2019 DOI: 10.1073/pnas.1814428116
Dynamic and functional profiling of xylan-degrading enzymes in Aspergillus secretomes using activity-based probes Acs Central Science, May 2019 DOI: 10.1021/acscentsci.9b00221
Integrin α6β4 recognition of a linear motif of bullous pemphigoid antigen BP230 controls its recruitment to hemidesmosomes Structure, 27 Apr 2019 DOI: 10.1016/j.str.2019.03.016
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Solution structures and biophysical analysis of full-length group A PAKs reveal they are monomeric and auto-inhibited in cis Biochemical Journal, 476 Apr 2019 DOI: 10.1042/BCJ20180867
Relative binding energies predict crystallographic binding modes of ethionamide booster lead compounds The Journal Of Physical Chemistry Letters, Apr 2019 DOI: 10.1021/acs.jpclett.9b00741
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Studies on spiro[4.5]decanone prolyl hydroxylase domain inhibitors Medchemcomm, 10 Apr 2019 DOI: 10.1039/C8MD00548F
FragLites - minimal, halogenated fragments displaying pharmacophore doublets. An efficient approach to druggability assessment and hit generation Journal Of Medicinal Chemistry, Mar 2019 DOI: 10.1021/acs.jmedchem.9b00304
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Members of the autophagy class III phosphatidylinositol 3-kinase complex I interact with GABARAP and GABARAPL1 via LIR motifs Autophagy, 21 Mar 2019 DOI: 10.1080/15548627.2019.1581009
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Structure-guided design of antibacterials that allosterically inhibit DNA gyrase Bioorganic & Medicinal Chemistry Letters, Mar 2019 DOI: 10.1016/j.bmcl.2019.03.029
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Structural determinants of lipid specificity within Ups/PRELI lipid transfer proteins Nature Communications, 10 Mar 2019 DOI: 10.1038/s41467-019-09089-x
Structure of Papaver somniferum O-methyltransferase 1 reveals initiation of noscapine biosynthesis with implications for plant natural product methylation Acs Catalysis, Mar 2019 DOI: 10.1021/acscatal.9b01038
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Differential role for phosphorylation in alternative polyadenylation function versus nuclear import of SR-like protein CPSF6 Nucleic Acids Research, 10 Mar 2019 DOI: 10.1093/nar/gkz206
Structural comparison of enterococcus faecalis and human thymidylate synthase complexes with the substrate dUMP and its analogue FdUMP provides hints about enzyme conformational variabilities Molecules, 24 Mar 2019 DOI: 10.3390/molecules24071257
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Control and regulation of S-Adenosylmethionine biosynthesis by the regulatory β subunit and quinolone-based compounds The Febs Journal, 255 Mar 2019 DOI: 10.1111/febs.14790
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How best to use photons Acta Crystallographica Section D Structural Biology, 75 Mar 2019 DOI: 10.1107/S2059798319003528
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Distinct USP25 and USP28 oligomerization states regulate deubiquitinating activity Molecular Cell, Mar 2019 DOI: 10.1016/j.molcel.2019.02.030
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A parsimonious mechanism of sugar dehydration by human GDP-mannose-4,6-dehydratase Acs Catalysis, Mar 2019 DOI: 10.1021/acscatal.9b00064
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Structural and functional analysis of glycoside hydrolase 138 enzymes targeting chain A galacturonic acid in the complex pectin rhamnogalacturonan II Journal Of Biological Chemistry, Mar 2019 DOI: 10.1074/jbc.RA118.006626
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Optimization of potent and selective ataxia telangiectasia-mutated inhibitors suitable for a proof-of-concept study in Huntington’s disease models Journal Of Medicinal Chemistry, Mar 2019 DOI: 10.1021/acs.jmedchem.8b01819
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Self‐assembling proteins as high‐performance substrates for embryonic stem cell self‐renewal Advanced Materials, 31 Mar 2019 DOI: 10.1002/adma.201807521
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Deciphering the molecular mechanism underpinning phage arbitrium communication systems Molecular Cell, Feb 2019 DOI: 10.1016/j.molcel.2019.01.025
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Molecular recognition and maturation of SOD1 by its evolutionarily destabilised cognate chaperone hCCS Plos Biology, 17 Feb 2019 DOI: 10.1371/journal.pbio.3000141
Enzymatic carboxylation of 2-furoic acid yields 2,5-furandicarboxylic acid (FDCA) Acs Catalysis, Feb 2019 DOI: 10.1021/acscatal.8b04862
Molecular basis of cullin-3 (Cul3) ubiquitin ligase subversion by vaccinia virus protein A55 Journal Of Biological Chemistry, Feb 2019 DOI: 10.1074/jbc.RA118.006561
A pharmacological master key mechanism that unlocks the selectivity filter gate in K + channels Science, 363 Feb 2019 DOI: 10.1126/science.aav0569
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Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs Scientific Reports, 9 Feb 2019 DOI: 10.1038/s41598-018-37330-y
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OTULIN deficiency in ORAS causes cell type‐specific LUBAC degradation, dysregulated TNF signalling and cell death Embo Molecular Medicine, Feb 2019 DOI: 10.15252/emmm.201809324
Structural insights into tiny bacterial harpoons Feb 2019
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The cell cycle regulator GpsB functions as cytosolic adaptor for multiple cell wall enzymes Nature Communications, 10 Jan 2019 DOI: 10.1038/s41467-018-08056-2
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Inhibition of the Staphylococcus aureus c-di-AMP cyclase DacA by direct interaction with the phosphoglucosamine mutase GlmM Plos Pathogens, 15 Jan 2019 DOI: 10.1371/journal.ppat.1007537
Synthetic and crystallographic insight into exploiting sp2-hybridization in the development of α-L-fucosidase inhibitors Chembiochem, Jan 2019 DOI: 10.1002/cbic.201800710
Mechanistic insights into enzymatic catalysis by trehalase from the insect gut endosymbiont Enterobacter cloacae The Febs Journal, Jan 2019 DOI: 10.1111/febs.14760
A nucleotide-dependent conformational switch controls the polymerization of human IMP dehydrogenases to modulate their catalytic activity Journal Of Molecular Biology, Jan 2019 DOI: 10.1016/j.jmb.2019.01.020
Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents Bioorganic & Medicinal Chemistry Letters, Jan 2019 DOI: 10.1016/j.bmcl.2019.01.035
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Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models Science Advances, 5 Jan 2019 DOI: 10.1126/sciadv.aau7196
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Structural and functional analysis of the nucleotide and DNA binding activities of the human PIF1 helicase Nucleic Acids Research, 426 Jan 2019 DOI: 10.1093/nar/gkz028
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Development and validation of RdRp Screen, a crystallization screen for viral RNA-dependent RNA polymerases Biology Open, 8 Jan 2019 DOI: 10.1242/bio.037663
Quantification of collagen fiber structure using second harmonic generation imaging and two-dimensional discrete Fourier transform analysis: Application to the human optic nerve head Journal Of Biophotonics, 78 Jan 2019 DOI: 10.1002/jbio.201800376
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Fragment-based covalent ligand screening enables rapid discovery of inhibitors for the RBR E3 ubiquitin ligase HOIP Journal Of The American Chemical Society, Jan 2019 DOI: 10.1021/jacs.8b13193
Architecture of microcin B17 synthetase: an octameric protein complex converting a ribosomally synthesized peptide into a DNA gyrase poison Molecular Cell, Jan 2019 DOI: 10.1016/j.molcel.2018.11.032
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One fold, two functions: cytochrome P460 and cytochrome c ′-β from the methanotroph Methylococcus capsulatus (Bath) Chemical Science, 15 Jan 2019 DOI: 10.1039/C8SC05210G
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Identification and optimization of novel small c-Abl kinase activators using fragment and HTS methodologies Journal Of Medicinal Chemistry, 62 Jan 2019 DOI: 10.1021/acs.jmedchem.8b01872
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An activity-based probe targeting non-catalytic, highly conserved amino acid residues within bromodomains Angewandte Chemie International Edition, 58 Jan 2019 DOI: 10.1002/anie.201807825
Structure-guided design of a high affinity ligand for a riboswitch Rna, Jan 2019 DOI: 10.1261/rna.069567.118
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- [Science Highlight] Diamond Light Source, "Structural insights into tiny bacterial harpoons" (2019)
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