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PDB: 194 件
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)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.637 Å)
主引用文献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)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.899 Å)
主引用文献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)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.747 Å)
主引用文献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)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
4ZIJ
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BU of 4zij by Molmil
Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid
分子名称: 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA
著者Vazirani, M, Ilyichova, O.V, Scanlon, M.J.
登録日2015-04-28
公開日2016-05-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
2NDO
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BU of 2ndo by Molmil
Structure of EcDsbA-sulfonamide1 complex
分子名称: 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA
著者Williams, M.L, Doak, B.C, Vazirani, M, Ilyichova, O, Wang, G, Bermel, W, Simpson, J.S, Chalmers, D.K, King, G.F, Mobli, M, Scanlon, M.J.
登録日2016-08-22
公開日2017-02-08
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
4WF5
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BU of 4wf5 by Molmil
Crystal structure of E.Coli DsbA soaked with compound 4
分子名称: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ...
著者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.
登録日2014-09-12
公開日2015-01-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
4WEY
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BU of 4wey by Molmil
Crystal structure of E.Coli DsbA in complex with compound 17
分子名称: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein
著者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.
登録日2014-09-11
公開日2015-01-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
4WF4
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BU of 4wf4 by Molmil
Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4
分子名称: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein
著者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.
登録日2014-09-12
公開日2015-01-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
8CZM
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BU of 8czm by Molmil
Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole
分子名称: 4-bromo-1H-pyrazole, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-25
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
分子名称: 1H-pyrrole-3-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-25
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG1
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BU of 8dg1 by Molmil
Crystal Structure of EcDsbA in a complex with DMSO
分子名称: COPPER (II) ION, DIMETHYL SULFOXIDE, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-06-23
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8D11
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BU of 8d11 by Molmil
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-5-amine
分子名称: 1-methyl-1H-pyrazol-5-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-26
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献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
分子名称: 1-(1-methyl-1H-pyrazol-5-yl)methanamine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-26
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG2
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BU of 8dg2 by Molmil
Crystal Structure of EcDsbA in a complex with DMSO
分子名称: COPPER (II) ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-06-23
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8D12
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BU of 8d12 by Molmil
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine
分子名称: 1-methyl-1H-pyrazol-4-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-26
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG0
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BU of 8dg0 by Molmil
Crystal Structure of EcDsbA in a complex with Urea
分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, UREA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-06-23
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, phenylmethanol
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-20
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
分子名称: IMIDAZOLE, Thiol:disulfide interchange protein DsbA
著者Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
登録日2022-05-20
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023

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