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5QMQ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F8_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.897 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMB	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E7_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.897 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QN6	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G9_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.897 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKG	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_3) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.897 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNK	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_11) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.898 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QND	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H7_2) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.899 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
1ACV	DSBA MUTANT H32S Descriptor: DSBA Authors: Guddat, L.W, Martin, J.L. Deposit date: 1997-02-10 Release date: 1997-10-15 Last modified: 2023-08-02 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural analysis of three His32 mutants of DsbA: support for an electrostatic role of His32 in DsbA stability. Protein Sci., 6, 1997
7LHP	Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate Descriptor: (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2021-01-26 Release date: 2021-08-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds. Bioorg.Med.Chem., 45, 2021
6PBI	Crystal Structure of EcDsbA in a complex with purified morpholine 8 Descriptor: 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. Deposit date: 2019-06-13 Release date: 2020-05-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
6PGJ	Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) Descriptor: (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... Authors: Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. Deposit date: 2019-06-24 Release date: 2020-05-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
4K2D	Crystal structure of Burkholderia Pseudomallei DsbA Descriptor: GLYCEROL, Thiol:disulfide interchange protein Authors: McMahon, R.M. Deposit date: 2013-04-09 Release date: 2013-08-14 Last modified: 2014-02-12 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Disarming Burkholderia pseudomallei: Structural and Functional Characterization of a Disulfide Oxidoreductase (DsbA) Required for Virulence In Vivo. Antioxid Redox Signal, 20, 2014
3RPN	Crystal structure of human kappa class glutathione transferase in complex with S-hexylglutathione Descriptor: Glutathione S-transferase kappa 1, S-HEXYLGLUTATHIONE Authors: Wang, B, Peng, Y, Zhang, T, Ding, J. Deposit date: 2011-04-27 Release date: 2011-07-13 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal structures and kinetic studies of human Kappa class glutathione transferase provide insights into the catalytic mechanism. Biochem.J., 439, 2011
3DKS	DsbA substrate complex Descriptor: Thiol:disulfide interchange protein dsbA, siga peptide Authors: Paxman, J.J, Borg, N.A, Horne, J, Rossjohn, J, Thompson, P.E, Piek, S, Kahler, C.M, Sakellaris, H, Scanlon, M.J. Deposit date: 2008-06-25 Release date: 2009-05-12 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: The structure of the bacterial oxidoreductase enzyme DsbA in complex with a peptide reveals a basis for substrate specificity in the catalytic cycle of DsbA enzymes J.Biol.Chem., 284, 2009
5QNB	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H5_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.907 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMV	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G12_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.907 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QOD	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_6) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.908 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
6PG2	Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) Descriptor: 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. Deposit date: 2019-06-23 Release date: 2020-05-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
5QM0	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D7_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.917 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMX	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G3_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.918 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM2	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D9_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.919 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
6PD7	Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 Descriptor: (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. Deposit date: 2019-06-18 Release date: 2020-05-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
4ZL7	Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal I Descriptor: HEXAETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: McMahon, R.M, Martin, J.L. Deposit date: 2015-05-01 Release date: 2015-12-09 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.922 Å) Cite: Sent packing: protein engineering generates a new crystal form of Pseudomonas aeruginosa DsbA1 with increased catalytic surface accessibility. Acta Crystallogr. D Biol. Crystallogr., 71, 2015
6PLI	Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 Descriptor: 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. Deposit date: 2019-07-01 Release date: 2020-05-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
1YZX	Crystal structure of human kappa class glutathione transferase Descriptor: Glutathione S-transferase kappa 1, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE Authors: Li, J, Xia, Z, Ding, J. Deposit date: 2005-02-28 Release date: 2005-11-15 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Thioredoxin-like domain of human kappa class glutathione transferase reveals sequence homology and structure similarity to the theta class enzyme PROTEIN SCI., 14, 2005
5QN9	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H3_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.938 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020

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