2NDO
 
 | | Structure of EcDsbA-sulfonamide1 complex | | Descriptor: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | | Authors: | 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. | | Deposit date: | 2016-08-22 | | Release date: | 2017-02-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
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4WF5
 | | 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
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4WEY
 | | 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
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4WF4
 | | 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
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6DRG
 | | NMR solution structure of wild type hFABP1 with GW7647 | | Descriptor: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | | Deposit date: | 2018-06-11 | | 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
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6DNV
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4WET
 | | 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: | 2023-11-08 | | 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
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4ZIJ
 | | Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | | Authors: | Vazirani, M, Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2015-04-28 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
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6BQX
 | | Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine | | Descriptor: | N-methyl-1-(4-phenoxyphenyl)methanamine, Thiol:disulfide interchange protein DsbA | | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J. | | Deposit date: | 2017-11-29 | | Release date: | 2017-12-27 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
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6WHD
 | | Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid | | Authors: | Wang, G, Heras, B. | | Deposit date: | 2020-04-08 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.99 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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4EE0
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, Hematopoietic prostaglandin D synthase, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | | Deposit date: | 2012-03-28 | | Release date: | 2012-07-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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4EC0
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | | Deposit date: | 2012-03-26 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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7LUI
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4EDZ
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | | Deposit date: | 2012-03-27 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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7LSM
 | | Crystal structure of E.coli DsbA in complex with bile salt taurocholate | | Descriptor: | DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA | | Authors: | Wang, G, Heras, B. | | Deposit date: | 2021-02-18 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials.
Chemmedchem, 17, 2022
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3KXO
 | | An orally active inhibitor bound at the active site of HPGDS | | Descriptor: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide, GLUTATHIONE, Glutathione-requiring prostaglandin D synthase, ... | | Authors: | Kiefer, J.R, Day, J.E, Thorarensen, A. | | Deposit date: | 2009-12-03 | | Release date: | 2010-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase
TO BE PUBLISHED
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4EDY
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I, Kiefer, J.R. | | Deposit date: | 2012-03-27 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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6PLI
 | | 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: | 2023-10-11 | | 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
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6PC9
 | | 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: | 2023-10-11 | | 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
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6PIQ
 | | 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: | 2023-10-11 | | 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
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6PG2
 | | 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: | 2023-10-11 | | 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
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6PBI
 | | 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: | 2023-10-11 | | 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
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6PGJ
 | | 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: | 2023-10-11 | | 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
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6PG1
 | | 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: | 2023-10-11 | | 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
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6PDH
 | | 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: | 2023-10-11 | | 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
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