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5QN0
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BU of 5qn0 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_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 (2.007 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
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:2020-07-22
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: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
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
5QKG
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BU of 5qkg by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_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 (1.897 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKW
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BU of 5qkw by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B10_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 (1.969 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLF
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BU of 5qlf by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C3_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 (2.003 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:2020-07-22
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
5QLP
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BU of 5qlp by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_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:2020-07-22
Method:X-RAY DIFFRACTION (2.521 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: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
5QM4
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BU of 5qm4 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E10_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:2020-07-22
Method:X-RAY DIFFRACTION (2.007 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: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
5QMK
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BU of 5qmk by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F2_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:2020-07-22
Method:X-RAY DIFFRACTION (1.836 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMZ
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BU of 5qmz by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G5_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:2020-07-22
Method:X-RAY DIFFRACTION (2.084 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QNE
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BU of 5qne by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H7_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:2020-07-22
Method:X-RAY DIFFRACTION (2.394 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QNU
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BU of 5qnu by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_20)
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 (1.862 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QOA
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BU of 5qoa by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_40)
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 (1.979 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
4WF5
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BU of 4wf5 by Molmil
Crystal structure of E.Coli DsbA soaked with compound 4
Descriptor: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ...
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 (1.45 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, 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:2014-09-11
Release date:2015-01-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
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
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
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: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
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
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: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
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

221051

數據於2024-06-12公開中

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