1RPV
 
 | | HIV-1 REV PROTEIN (RESIDUES 34-50) | | Descriptor: | HIV-1 REV PROTEIN | | Authors: | Scanlon, M.J, Fairlie, D.P, Craik, D.J, Englebretsen, D.R, West, M.L. | | Deposit date: | 1995-05-04 | | Release date: | 1995-10-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of the RNA-binding peptide from human immunodeficiency virus (type 1) Rev.
Biochemistry, 34, 1995
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1AV3
 | | POTASSIUM CHANNEL BLOCKER KAPPA CONOTOXIN PVIIA FROM C. PURPURASCENS, NMR, 20 STRUCTURES | | Descriptor: | Kappa-conotoxin PVIIA | | Authors: | Scanlon, M.J, Naranjo, D, Thomas, L, Alewood, P.F, Lewis, R.J, Craik, D.J. | | Deposit date: | 1997-09-24 | | Release date: | 1998-10-14 | | Last modified: | 2020-12-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure and proposed binding mechanism of a novel potassium channel toxin kappa-conotoxin PVIIA.
Structure, 5, 1997
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1CE3
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6DO7
 | | 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
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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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6DO6
 | | 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
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2A05
 | | The cysteine-rich secretory protein domain of Tpx-1 is related to ion channel toxins and regulates Ryanodine receptor Ca2+ signaling | | Descriptor: | Cysteine-rich secretory protein-2 | | Authors: | Gibbs, G.M, Scanlon, M.J, Swarbrick, J, Curtis, S, Dulhunty, A.F, O'Bryan, M.K. | | Deposit date: | 2005-06-15 | | Release date: | 2006-01-17 | | Last modified: | 2022-03-09 | | Method: | SOLUTION NMR | | Cite: | The cysteine-rich secretory protein domain of Tpx-1 is related to ion channel toxins and regulates ryanodine receptor Ca2+ signaling.
J.Biol.Chem., 281, 2006
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6VUB
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6VUF
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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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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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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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6POH
 | | Crystal Structure of EcDsbA in complex alkyl ether 21 | | Descriptor: | (6-butoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-03 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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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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6PML
 | | Crystal Structure of EcDsbA in complex benzyl ether 23 | | Descriptor: | COPPER (II) ION, DI(HYDROXYETHYL)ETHER, Thiol:disulfide interchange protein DsbA, ... | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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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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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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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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1APF
 | | ANTHOPLEURIN-B, NMR, 20 STRUCTURES | | Descriptor: | ANTHOPLEURIN-B | | Authors: | Monks, S.A, Pallaghy, P.K, Scanlon, M.J, Norton, R.S. | | Deposit date: | 1995-05-30 | | Release date: | 1996-07-11 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the cardiostimulant polypeptide anthopleurin-B and comparison with anthopleurin-A.
Structure, 3, 1995
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3OVN
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Headey, S.J, Deadman, J.J, Rhodes, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2010-09-16 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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