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5QNT	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_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 (1.747 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNV	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_21) 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 (1.75 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNL	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_12) 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 (1.752 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNR	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_18) 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 (1.752 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
7S1F	Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) Descriptor: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... Authors: Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. Deposit date: 2021-09-02 Release date: 2023-02-08 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
3GYK	The crystal structure of a thioredoxin-like oxidoreductase from Silicibacter pomeroyi DSS-3 Descriptor: 1,2-ETHANEDIOL, 27kDa outer membrane protein, SULFATE ION Authors: Fan, Y, Marshall, N, Keigher, L, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) Deposit date: 2009-04-03 Release date: 2009-06-09 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.76 Å) Cite: The crystal structure of a thioredoxin-like oxidoreductase from Silicibacter pomeroyi DSS-3 To be Published
4OCE	Crystal structure of the disulfide oxidoreductase DsbA from Proteus mirabilis Descriptor: MALONATE ION, Thiol:disulfide interchange protein Authors: Kurth, F, Martin, J.L. Deposit date: 2014-01-09 Release date: 2014-05-28 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.768 Å) Cite: Crystal Structure of the Dithiol Oxidase DsbA Enzyme from Proteus Mirabilis Bound Non-covalently to an Active Site Peptide Ligand. J.Biol.Chem., 289, 2014
5QO5	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_34) 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 (1.769 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
6POI	Crystal Structure of EcDsbA in complex phenyl ether 25 Descriptor: (6-phenoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2019-07-04 Release date: 2019-11-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.77 Å) Cite: The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
4ZIJ	Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid Descriptor: 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA Authors: Vazirani, M, Ilyichova, O.V, Scanlon, M.J. Deposit date: 2015-04-28 Release date: 2016-05-11 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
5QO4	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_32) 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 (1.78 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNS	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_19) 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 (1.785 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
7LSM	Crystal structure of E.coli DsbA in complex with bile salt taurocholate Descriptor: DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2021-02-18 Release date: 2021-12-29 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.786 Å) Cite: Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials. Chemmedchem, 17, 2022
5QOG	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_9) 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 (1.787 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNN	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_14) 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 (1.787 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNZ	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_25) 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 (1.792 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QO6	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_36) 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 (1.794 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
7L7C	Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2020-12-28 Release date: 2021-08-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 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
8CZM	Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole Descriptor: 4-bromo-1H-pyrazole, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-25 Release date: 2022-12-07 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8CXD	Crystal Structure of EcDsbA in a complex with phenylmethanol Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, phenylmethanol Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-20 Release date: 2022-12-07 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
6POQ	Crystal Structure of EcDsbA in complex with anisidine 16 Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2019-07-04 Release date: 2019-11-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.8 Å) Cite: The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
3RPP	Crystal structure of human kappa class glutathione transferase in apo form Descriptor: Glutathione S-transferase kappa 1 Authors: Wang, B, Peng, Y, Zhang, T, Ding, J. Deposit date: 2011-04-27 Release date: 2011-07-13 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Crystal structures and kinetic studies of human Kappa class glutathione transferase provide insights into the catalytic mechanism. Biochem.J., 439, 2011
5HFI	Cytosolic disulfide reductase DsbM from Pseudomonas aeruginosa with GSH Descriptor: GLUTATHIONE, Uncharacterized protein, cytosolic disulfide reductase DsbM Authors: Jo, I, Ha, N.-C. Deposit date: 2016-01-07 Release date: 2016-10-26 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.801 Å) Cite: Crystal structures of the disulfide reductase DsbM from Pseudomonas aeruginosa Acta Crystallogr D Struct Biol, 72, 2016
5CP1	Crystal structure of C239S mutant of a novel disulfide oxidoreductase from Deinococcus radiodurans Descriptor: 1,2-ETHANEDIOL, ACETATE ION, FrnE protein, ... Authors: Bihani, S.C, Panicker, L, Kumar, V. Deposit date: 2015-07-21 Release date: 2016-07-20 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.801 Å) Cite: Crystal structure of a novel disulfide oxidoreductase from Deinococcus radiodurans To Be Published
5COH	Crystal structure of a novel disulfide oxidoreductase from Deinococcus radiodurans crystallized in presence of beta-mercaptoethanol Descriptor: FrnE protein Authors: Bihani, S.C, Panicker, L, Kumar, V. Deposit date: 2015-07-20 Release date: 2016-07-20 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.801 Å) Cite: drFrnE Represents a Hitherto Unknown Class of Eubacterial Cytoplasmic Disulfide Oxido-Reductases. Antioxid. Redox Signal., 28, 2018

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