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5QNH	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure Phaux_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 (2.211 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLC	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C11_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 (2.214 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMY	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G4_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 (2.217 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
8EQR	Crystal structure of E.coli DsbA mutant E24A Descriptor: DI(HYDROXYETHYL)ETHER, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2022-10-09 Release date: 2023-02-15 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.29 Å) Cite: A Buried Water Network Modulates the Activity of the Escherichia coli Disulphide Catalyst DsbA. Antioxidants, 12, 2023
5QM6	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E12_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 (2.298 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
8EQP	Crystal structure of E.coli DsbA mutant E24A/E37A/K58A Descriptor: CITRATE ANION, GLYCEROL, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2022-10-09 Release date: 2023-02-15 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.3 Å) Cite: A Buried Water Network Modulates the Activity of the Escherichia coli Disulphide Catalyst DsbA. Antioxidants, 12, 2023
6XSP	Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-3-yl)acetic acid Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid Authors: Wang, G, Heras, B. Deposit date: 2020-07-15 Release date: 2021-08-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.3 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
6XSQ	Crystal structure of E.coli DsbA in complex with 2-(6-(3-methoxyphenyl)-2-(4-methoxyphenyl)benzofuran-3-yl)acetic acid Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid Authors: Wang, G, Heras, B. Deposit date: 2020-07-16 Release date: 2021-08-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.3 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
5QN2	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_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 (2.3 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
4WKW	Crystal Structure of a Conserved Hypothetical Protein from Mycobacterium leprae Determined by Iodide SAD Phasing Descriptor: 1,2-ETHANEDIOL, Uncharacterized protein Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2014-10-03 Release date: 2014-10-22 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Crystal Structure of a Conserved Hypothetical Protein from Mycobacterium leprae to be published
6PC9	Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 Descriptor: 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. Deposit date: 2019-06-17 Release date: 2020-05-20 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QL8	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_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 (2.302 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKI	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_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 (2.304 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMJ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_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 (2.304 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKU	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B1_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 (2.306 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
7LUJ	Burkholderia pseudomallei Disulfide bond forming protein A (DsbA) liganded with fragment 4-methoxy-N-phenylbenzenesulfonamide Descriptor: 4-methoxy-~{N}-phenyl-benzenesulfonamide, SULFATE ION, Thiol:disulfide interchange protein Authors: Petit, G.A, Martin, J.L, McMahon, R.M. Deposit date: 2021-02-22 Release date: 2022-01-05 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.31 Å) Cite: Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA. Acta Crystallogr D Struct Biol, 78, 2022
5QLV	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D2_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 (2.341 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
3HD5	Crystal structure of a thiol:disulfide interchange protein dsbA from Bordetella parapertussis Descriptor: Thiol:disulfide interchange protein dsbA Authors: Palani, K, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) Deposit date: 2009-05-06 Release date: 2009-05-19 Last modified: 2021-02-10 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Crystal structure of a thiol:disulfide interchange protein dsbA from Bordetella parapertussis To be Published
5QLO	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_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 (2.366 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QN4	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G8_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 (2.373 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKZ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B12_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 (2.381 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNE	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H7_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 (2.394 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
1UN2	Crystal structure of circularly permuted CPDSBA_Q100T99: Preserved Global Fold and Local Structural Adjustments Descriptor: THIOL-DISULFIDE INTERCHANGE PROTEIN Authors: Manjasetty, B.A, Hennecke, J, Glockshuber, R, Heinemann, U. Deposit date: 2003-09-03 Release date: 2003-09-26 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structure of Circularly Permuted Dsba(Q100T99): Preserved Global Fold and Local Structural Adjustments Acta Crystallogr.,Sect.D, 60, 2004
3FZ5	Crystal structure of possible 2-hydroxychromene-2-carboxylate isomerase from Rhodobacter sphaeroides Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, GLUTATHIONE, ... Authors: Chang, C, Hatzos, C, Freeman, L, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) Deposit date: 2009-01-23 Release date: 2009-02-03 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystal structure of possible 2-hydroxychromene-2-carboxylate isomerase from Rhodobacter sphaeroides To be Published
5QLT	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D12_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 (2.402 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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