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5QMB
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BU of 5qmb by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E7_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 (1.897 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMR
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BU of 5qmr by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F9_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 (2.004 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QN6
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BU of 5qn6 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G9_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 (1.897 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QNO
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BU of 5qno by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_15)
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 (1.953 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QO4
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BU of 5qo4 by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_32)
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 (1.78 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
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
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
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
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
7GPB
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BU of 7gpb by Molmil
STRUCTURAL MECHANISM FOR GLYCOGEN PHOSPHORYLASE CONTROL BY PHOSPHORYLATION AND AMP
Descriptor: ADENOSINE MONOPHOSPHATE, GLYCOGEN PHOSPHORYLASE B, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Barford, D, Hu, S.-H, Johnson, L.N.
Deposit date:1990-11-13
Release date:1992-10-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural mechanism for glycogen phosphorylase control by phosphorylation and AMP.
J.Mol.Biol., 218, 1991
4DWN
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BU of 4dwn by Molmil
Crystal Structure of Human BinCARD CARD
Descriptor: Bcl10-interacting CARD protein, SULFATE ION
Authors:Chen, K.-E, Kobe, B, Martin, J.L.
Deposit date:2012-02-26
Release date:2013-02-06
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.581 Å)
Cite:The structure of the caspase recruitment domain of BinCARD reveals that all three cysteines can be oxidized.
Acta Crystallogr.,Sect.D, 69, 2013
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
7S1F
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BU of 7s1f by Molmil
Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38)
Descriptor: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ...
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 (1.76 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
7S1C
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BU of 7s1c by Molmil
Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1)
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
Authors:Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P.
Deposit date:2021-09-02
Release date:2023-02-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.949 Å)
Cite:Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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
2PRI
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BU of 2pri by Molmil
BINDING OF 2-DEOXY-GLUCOSE-6-PHOSPHATE TO GLYCOGEN PHOSPHORYLASE B
Descriptor: 2-deoxy-6-O-phosphono-alpha-D-glucopyranose, GLYCOGEN PHOSPHORYLASE B, PYRIDOXAL-5'-PHOSPHATE
Authors:Oikonomakos, N.G, Zographos, S.E, Johnson, L.N, Papageorgiou, A.C, Acharya, K.R.
Deposit date:1998-12-11
Release date:1998-12-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The binding of 2-deoxy-D-glucose 6-phosphate to glycogen phosphorylase b: kinetic and crystallographic studies.
J.Mol.Biol., 254, 1995
4DM3
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BU of 4dm3 by Molmil
Crystal structure of human PNMT in complex adohcy, resorcinol and imidazole
Descriptor: IMIDAZOLE, Phenylethanolamine N-methyltransferase, RESORCINOL, ...
Authors:Nair, P.C, Malde, A.K, Mark, A.E.
Deposit date:2012-02-06
Release date:2012-04-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.4001 Å)
Cite:Missing fragments: detecting cooperative binding in fragment-based drug design.
ACS Med Chem Lett, 3, 2012

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