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7S1L	Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate 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 (1.623 Å) Cite: Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
4WET	Crystal structure of E.Coli DsbA in complex with compound 16 Descriptor: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine, SODIUM ION, ... Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2014-09-11 Release date: 2015-01-21 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.63 Å) Cite: Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
5QO2	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_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 (1.637 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QOF	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_8) 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 (1.637 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5CNW	Crystal structure of a novel disulfide oxidoreductase from Deinococcus radiodurans Descriptor: FrnE protein, GLYCEROL Authors: Bihani, S.C, Panicker, L, Kumar, V. Deposit date: 2015-07-18 Release date: 2016-07-20 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.65 Å) Cite: drFrnE Represents a Hitherto Unknown Class of Eubacterial Cytoplasmic Disulfide Oxido-Reductases. Antioxid. Redox Signal., 28, 2018
5CO3	Crystal structure of a novel disulfide oxidoreductase from Deinococcus radiodurans crystallized in presence of DTT Descriptor: FrnE protein, GLYCEROL Authors: Bihani, S.C, Panicker, L, Kumar, V. Deposit date: 2015-07-19 Release date: 2016-07-20 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.65 Å) Cite: drFrnE Represents a Hitherto Unknown Class of Eubacterial Cytoplasmic Disulfide Oxido-Reductases. Antioxid. Redox Signal., 28, 2018
5QNQ	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_17) 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 (1.669 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
6POH	Crystal Structure of EcDsbA in complex alkyl ether 21 Descriptor: (6-butoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2019-07-03 Release date: 2019-11-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.67 Å) Cite: The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
5QOE	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_7) 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 (1.67 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNP	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_16) 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 (1.67 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QOC	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_50) 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 (1.67 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMI	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_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 (1.671 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNX	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_23) 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 (1.677 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
4NXI	Rv2466c Mediates the Activation of TP053 To Kill Replicating and Non-replicating Mycobacterium tuberculosis Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, Uncharacterized protein Authors: Albesa-Jove, D, Urresti, S, Comino, N, Guerin, M.E. Deposit date: 2013-12-09 Release date: 2014-10-22 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.698 Å) Cite: Rv2466c mediates the activation of TP053 to kill replicating and non-replicating Mycobacterium tuberculosis. Acs Chem.Biol., 9, 2014
5QOB	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_5) 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 (1.698 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
4WF4	Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 Descriptor: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein Authors: Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. Deposit date: 2014-09-12 Release date: 2015-01-21 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
4ZL9	Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal III Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, TETRAETHYLENE GLYCOL, ... 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 (1.7 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
2IME	2-Hydroxychromene-2-carboxylate Isomerase: a Kappa Class Glutathione-S-Transferase from Pseudomonas putida Descriptor: (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID, (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID, 2-hydroxychromene-2-carboxylate isomerase, ... Authors: Thompson, L.C, Ladner, J.E, Codreanu, S.G, Harp, J, Gilliland, G.L, Armstrong, R.N. Deposit date: 2006-10-04 Release date: 2007-06-12 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.7 Å) Cite: 2-Hydroxychromene-2-carboxylic Acid Isomerase: A Kappa Class Glutathione Transferase from Pseudomonas putida Biochemistry, 46, 2007
1FVK	THE 1.7 ANGSTROM STRUCTURE OF WILD TYPE DISULFIDE BOND FORMATION PROTEIN (DSBA) Descriptor: DISULFIDE BOND FORMATION PROTEIN Authors: Martin, J.L, Guddat, L.W. Deposit date: 1996-08-28 Release date: 1997-08-20 Last modified: 2023-08-09 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Structural analysis of three His32 mutants of DsbA: support for an electrostatic role of His32 in DsbA stability. Protein Sci., 6, 1997
8CZN	Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid Descriptor: 1H-pyrrole-3-carboxylic acid, COPPER (II) ION, 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 (1.7 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
7DK9	Crystal structure of DsbA-like protein DR2335 from Deinococcus radiodurans R1, native protein Descriptor: DI(HYDROXYETHYL)ETHER, DSBA domain-containing protein, PHOSPHATE ION Authors: Kim, M.-K, Zhang, J, Zhao, L. Deposit date: 2020-11-23 Release date: 2021-11-24 Method: X-RAY DIFFRACTION (1.72 Å) Cite: Crystal structure of DsbA-like protein DR2335 from Deinococcus radiodurans R1, native protein To Be Published
5QO8	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_38) 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 (1.728 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QO3	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_31) 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 (1.728 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
6PVY	E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid) Descriptor: COPPER (II) ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... Authors: Wang, G, Heras, B. Deposit date: 2019-07-21 Release date: 2019-12-25 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.74 Å) Cite: The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
7LUI	Crystal structure of Vibrio cholerae DsbA in complex with bile salt taurocholate Descriptor: GLYCEROL, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2021-02-22 Release date: 2021-12-29 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials. Chemmedchem, 17, 2022

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