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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:2023-10-11
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
6DO6
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BU of 6do6 by Molmil
NMR solution structure of wild type apo hFABP1 at 308 K
Descriptor: Fatty acid-binding protein, liver
Authors:Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R.
Deposit date:2018-06-09
Release date:2018-12-26
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
6DO7
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BU of 6do7 by Molmil
NMR solution structure of wild type hFABP1 with GW7647
Descriptor: Fatty acid-binding protein, liver
Authors:Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R.
Deposit date:2018-06-09
Release date:2019-01-02
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
2MJI
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BU of 2mji by Molmil
HIFABP_Ketorolac_complex
Descriptor: (1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid, Fatty acid-binding protein, intestinal
Authors:Patil, R, Laguerre, A, Wielens, J, Headey, S, Williams, M, Mohanty, B, Porter, C, Scanlon, M.
Deposit date:2014-01-09
Release date:2014-10-29
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Characterization of two distinct modes of drug binding to human intestinal Fatty Acid binding protein.
Acs Chem.Biol., 9, 2014
6BR4
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BU of 6br4 by Molmil
Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
Authors:Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J, Martin, J.L.
Deposit date:2017-11-29
Release date:2017-12-27
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
3P3H
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BU of 3p3h by Molmil
Human carbonic anhydrase II in complex with p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Salmon, A.J.
Deposit date:2010-10-04
Release date:2011-09-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Protein crystal structures with ferrocene and ruthenocene-based enzyme inhibitors.
Chem.Commun.(Camb.), 48, 2012
3P55
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BU of 3p55 by Molmil
Human carbonic anhydrase II in complex with p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Salmon, A.J.
Deposit date:2010-10-07
Release date:2011-10-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Protein crystal structures with ferrocene and ruthenocene-based enzyme inhibitors.
Chem.Commun.(Camb.), 48, 2012
3P44
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BU of 3p44 by Molmil
Human carbonic anhydrase II in complex with p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Salmon, A.J.
Deposit date:2010-10-06
Release date:2011-10-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Protein crystal structures with ferrocene and ruthenocene-based enzyme inhibitors.
Chem.Commun.(Camb.), 48, 2012
3P3J
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BU of 3p3j by Molmil
Human carbonic anhydrase II in complex with p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Salmon, A.J.
Deposit date:2010-10-05
Release date:2011-09-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Protein crystal structures with ferrocene and ruthenocene-based enzyme inhibitors.
Chem.Commun.(Camb.), 48, 2012
6DPS
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BU of 6dps by Molmil
Crystal Structure of Neisseria meningitidis DsbD n-terminal domain in the oxidised form
Descriptor: Thiol:disulfide interchange protein DsbD, ZINC ION
Authors:Heras, B, Smith, R.P, Paxman, J.J.
Deposit date:2018-06-09
Release date:2018-09-12
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.556 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018
6DNL
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BU of 6dnl by Molmil
Crystal Structure of Neisseria meningitidis DsbD c-terminal domain in the reduced form
Descriptor: ACETATE ION, Thiol:disulfide interchange protein DsbD, ZINC ION
Authors:Smith, R.P, Heras, B, Paxman, J.J.
Deposit date:2018-06-06
Release date:2018-09-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018
6DNU
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BU of 6dnu by Molmil
Crystal Structure of Neisseria meningitidis DsbD c-terminal domain in the oxidised form
Descriptor: HEXAETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbD
Authors:Heras, B, Smith, R.P, Paxman, J.J.
Deposit date:2018-06-07
Release date:2018-09-12
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.283 Å)
Cite:Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.
J. Biol. Chem., 293, 2018
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:2023-10-25
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
5QKC
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BU of 5qkc by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A1_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:2024-04-24
Method:X-RAY DIFFRACTION (2.146 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKS
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BU of 5qks by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A8_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 (2.118 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QL9
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BU of 5ql9 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_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 (2.151 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLS
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BU of 5qls by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D11_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
5QM7
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BU of 5qm7 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E2_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 (2.037 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKI
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BU of 5qki by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_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 (2.304 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QKT
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BU of 5qkt by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_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 (1.896 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLE
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BU of 5qle by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_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 (1.954 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QLR
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BU of 5qlr by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D10_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 (1.972 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QM3
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BU of 5qm3 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E1_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 (1.982 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMH
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BU of 5qmh by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F11_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 (2.079 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QMY
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BU of 5qmy by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G4_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 (2.217 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020

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