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5QNI
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BU of 5qni by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_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:2024-10-30
Method:X-RAY DIFFRACTION (1.967 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:2024-11-13
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
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:2024-10-30
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
5QND
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BU of 5qnd by Molmil
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:2024-10-16
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
5QNT
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BU of 5qnt by Molmil
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:2024-11-06
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
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:2024-10-23
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
7ADQ
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BU of 7adq by Molmil
Serial Laue crystallography structure of dehaloperoxidase B from Amphitrite ornata
Descriptor: Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Moreno-Chicano, T.M, Ebrahim, A, Srajer, V, Henning, R.W, Doak, B.C, Trebbin, M, Monteiro, D.C.F, Hough, M.A.
Deposit date:2020-09-15
Release date:2021-11-03
Last modified:2025-01-15
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
4WET
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BU of 4wet by Molmil
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:2024-10-30
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
6PLI
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BU of 6pli by Molmil
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:2024-10-09
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
6PC9
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BU of 6pc9 by Molmil
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:2024-10-23
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
6PIQ
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BU of 6piq by Molmil
Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9)
Descriptor: 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J.
Deposit date:2019-06-26
Release date:2020-07-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
6PG2
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BU of 6pg2 by Molmil
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:2024-11-06
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
6PBI
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BU of 6pbi by Molmil
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:2024-10-30
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
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BU of 6pgj by Molmil
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:2024-11-13
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
6PDH
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BU of 6pdh by Molmil
Crystal Structure of EcDsbA in a complex with purified pyrazole 9
Descriptor: 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA
Authors:Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J.
Deposit date:2019-06-19
Release date:2020-05-06
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
6PG1
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BU of 6pg1 by Molmil
Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6)
Descriptor: 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ...
Authors:Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J.
Deposit date:2019-06-23
Release date:2020-07-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
6PD7
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BU of 6pd7 by Molmil
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:2024-11-20
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
9EGR
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BU of 9egr by Molmil
Crystal structure of oxidised E.coli DsbA in complex with allene
Descriptor: Thiol:disulfide interchange protein DsbA, methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate
Authors:Balaji, G.R, Tasdan, Y, Ilyichova, O.V, Akhtar, N, Scanlon, M.J.
Deposit date:2024-11-21
Release date:2024-12-11
Last modified:2025-06-25
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Identification of an Allene Warhead That Selectively Targets a Histidine Residue in the Escherichia coli Oxidoreductase Enzyme DsbA.
Acs Med.Chem.Lett., 16, 2025
7TTV
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BU of 7ttv by Molmil
E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-5-carboxylic acid
Descriptor: 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2022-02-02
Release date:2023-04-12
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Methyl probes in proteins for determining ligand binding mode in weak protein-ligand complexes.
Sci Rep, 12, 2022
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:2024-11-20
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
8CZM
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BU of 8czm by Molmil
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:2024-11-20
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
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BU of 8cxd by Molmil
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:2024-10-16
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
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:2024-10-16
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
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:2024-10-30
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
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:2024-11-06
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

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PDB entries from 2025-07-09

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