6QAW
| ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAQ
| ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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1OG5
| Structure of human cytochrome P450 CYP2C9 | Descriptor: | CYTOCHROME P450 2C9, HEME C, S-WARFARIN | Authors: | Williams, P.A, Cosme, J, Ward, A, Angove, H.C, Matak Vinkovic, D, Jhoti, H. | Deposit date: | 2003-04-24 | Release date: | 2003-07-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal Structure of Human Cytochrome P450 2C9 with Bound Warfarin Nature, 424, 2003
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1OEV
| Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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1OET
| Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | -TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, MAGNESIUM ION | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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1OEU
| Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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1OG2
| Structure of human cytochrome P450 CYP2C9 | Descriptor: | CYTOCHROME P450 2C9, HEME C | Authors: | Williams, P.A, Cosme, J, Ward, A, Angove, H.C, Matak Vinkovic, D, Jhoti, H. | Deposit date: | 2003-04-23 | Release date: | 2003-07-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structure of Human Cytochrome P450 2C9 with Bound Warfarin Nature, 424, 2003
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1OES
| Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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4B6E
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | 1H-indazol-7-amine, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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4B75
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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2C8W
| thrombin inhibitors | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C8X
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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4B74
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function Nat.Chem.Biol., 8, 2012
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4B6F
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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2C8Y
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C90
| thrombin inhibitors | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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4B73
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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2C93
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-09 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C8Z
| thrombin inhibitors | Descriptor: | 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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4B76
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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4B71
| Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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1W82
| p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | Deposit date: | 2004-09-16 | Release date: | 2005-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation J.Med.Chem., 48, 2005
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1WAY
| Active site thrombin inhibitors | Descriptor: | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ... | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-10-28 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1W84
| p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | Deposit date: | 2004-09-16 | Release date: | 2005-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation. J. Med. Chem., 48, 2005
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1WBG
| Active site thrombin inhibitors | Descriptor: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-11-01 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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