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PDB: 219 results
8EOC
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BU of 8eoc by Molmil
Crystal structure of E.coli DsbA mutant E24A/K58A
Descriptor: COPPER (II) ION, GLYCEROL, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2022-10-03
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:A Buried Water Network Modulates the Activity of the Escherichia coli Disulphide Catalyst DsbA.
Antioxidants, 12, 2023
8CXE
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BU of 8cxe by Molmil
Crystal Structure of EcDsbA in a complex with 1H-imidazole
Descriptor: IMIDAZOLE, Thiol:disulfide interchange protein DsbA
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 (1.47 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DN0
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BU of 8dn0 by Molmil
E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide, ...
Authors:Wang, G, Heras, B.
Deposit date:2022-07-10
Release date:2023-06-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide
To Be Published
7S1D
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BU of 7s1d by Molmil
Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39)
Descriptor: 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
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 (1.59 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
5QO9
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BU of 5qo9 by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_4)
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 (1.59 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QNY
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BU of 5qny by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_24)
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 (1.595 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
8D12
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BU of 8d12 by Molmil
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine
Descriptor: 1-methyl-1H-pyrazol-4-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-26
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8D10
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BU of 8d10 by Molmil
Crystal Structure of EcDsbA in a complex with (1-methyl-1H-pyrazol-5-yl)methanamine
Descriptor: 1-(1-methyl-1H-pyrazol-5-yl)methanamine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-26
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8EQO
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BU of 8eqo by Molmil
Crystal structure of E.coli DsbA mutant K58A
Descriptor: COPPER (II) ION, GLYCEROL, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2022-10-08
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:A Buried Water Network Modulates the Activity of the Escherichia coli Disulphide Catalyst DsbA.
Antioxidants, 12, 2023
7S1L
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BU of 7s1l by Molmil
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
5QO2
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BU of 5qo2 by Molmil
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
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BU of 5qof by Molmil
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
5QNQ
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BU of 5qnq by Molmil
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
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BU of 6poh by Molmil
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
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BU of 5qoe by Molmil
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
5QOC
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BU of 5qoc by Molmil
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
5QNP
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BU of 5qnp by Molmil
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
5QMI
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BU of 5qmi by Molmil
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
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BU of 5qnx by Molmil
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
5QOB
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BU of 5qob by Molmil
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
8CZN
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BU of 8czn by Molmil
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
1FVK
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BU of 1fvk by Molmil
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
5QO8
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BU of 5qo8 by Molmil
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
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BU of 5qo3 by Molmil
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
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BU of 6pvy by Molmil
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

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PDB entries from 2024-08-14

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