6Q7K
| ERK2 mini-fragment binding | 分子名称: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | 登録日 | 2018-12-13 | 公開日 | 2019-03-27 | 最終更新日 | 2019-05-22 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6Q7S
| ERK2 mini-fragment binding | 分子名称: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | 登録日 | 2018-12-13 | 公開日 | 2019-06-26 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6Q7T
| ERK2 mini-fragment binding | 分子名称: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | 登録日 | 2018-12-13 | 公開日 | 2019-06-26 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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1TCV
| Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with Non-detergent Sulfobetaine 195 and acetate | 分子名称: | ACETATE ION, ETHYL DIMETHYL AMMONIO PROPANE SULFONATE, purine-nucleoside phosphorylase | 著者 | Pereira, H.D, Franco, G.R, Cleasby, A, Garratt, R.C. | 登録日 | 2004-05-21 | 公開日 | 2005-05-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis. J.Mol.Biol., 353, 2005
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1TCU
| Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with phosphate and acetate | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | 著者 | Pereira, H.D, Franco, G.R, Cleasby, A, Garratt, R.C. | 登録日 | 2004-05-21 | 公開日 | 2005-05-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis. J.Mol.Biol., 353, 2005
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1TD1
| Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with acetate | 分子名称: | ACETATE ION, purine-nucleoside phosphorylase | 著者 | Pereira, H.D, Franco, G.R, Cleasby, A, Garratt, R.C. | 登録日 | 2004-05-21 | 公開日 | 2005-05-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis. J.Mol.Biol., 353, 2005
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2QPL
| Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue | 分子名称: | 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one, MAGNESIUM ION, Purine nucleoside phosphorylase, ... | 著者 | Pereira, H.M, Berdini, V, Cleasby, A, Garratt, R.C. | 登録日 | 2007-07-24 | 公開日 | 2007-12-18 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue. Febs Lett., 581, 2007
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1QHR
| NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | 分子名称: | 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN | 著者 | Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A. | 登録日 | 1999-05-26 | 公開日 | 2000-05-31 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template. Biochemistry, 38, 1999
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1QJ6
| Novel Covalent Active Site Thrombin Inhibitors | 分子名称: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | 著者 | Jhoti, H, Cleasby, A. | 登録日 | 1999-06-22 | 公開日 | 2000-06-22 | 最終更新日 | 2018-05-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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1QJ7
| Novel Covalent Active Site Thrombin Inhibitors | 分子名称: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | 著者 | Jhoti, H, Cleasby, A. | 登録日 | 1999-06-22 | 公開日 | 2000-06-22 | 最終更新日 | 2018-05-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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1QJ1
| Novel Covalent Active Site Thrombin Inhibitors | 分子名称: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | 著者 | Jhoti, H, Cleasby, A. | 登録日 | 1999-06-21 | 公開日 | 2000-06-22 | 最終更新日 | 2018-05-30 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
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2UV4
| Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | 著者 | Day, P, Sharff, A, PArra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | 登録日 | 2007-03-09 | 公開日 | 2007-05-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV7
| Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | 著者 | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | 登録日 | 2007-03-09 | 公開日 | 2007-05-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV5
| Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE | 著者 | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | 登録日 | 2007-03-09 | 公開日 | 2007-05-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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2UV6
| Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | 著者 | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | 登録日 | 2007-03-09 | 公開日 | 2007-05-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp. Acta Crystallogr.,Sect.D, 63, 2007
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1WBG
| Active site thrombin inhibitors | 分子名称: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | 著者 | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | 登録日 | 2004-11-01 | 公開日 | 2005-01-27 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1WAY
| Active site thrombin inhibitors | 分子名称: | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ... | 著者 | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | 登録日 | 2004-10-28 | 公開日 | 2005-01-27 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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7NR8
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | O'Reilly, M, Cleasby, A. | 登録日 | 2021-03-03 | 公開日 | 2021-10-06 | 実験手法 | X-RAY DIFFRACTION (1.627 Å) | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR9
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7NR5
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | O'Reilly, M, Cleasby, A. | 登録日 | 2021-03-03 | 公開日 | 2021-10-06 | 実験手法 | X-RAY DIFFRACTION (1.766 Å) | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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1W84
| p38 Kinase crystal structure in complex with small molecule inhibitor | 分子名称: | 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | 登録日 | 2004-09-16 | 公開日 | 2005-02-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation. J. Med. Chem., 48, 2005
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1WAX
| Protein tyrosine phosphatase 1B with active site inhibitor | 分子名称: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, | 著者 | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | 登録日 | 2004-10-28 | 公開日 | 2005-01-27 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1W83
| p38 Kinase crystal structure in complex with small molecule inhibitor | 分子名称: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- | 著者 | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | 登録日 | 2004-09-16 | 公開日 | 2005-02-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation. J. Med. Chem., 48, 2005
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1WBT
| Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | 分子名称: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | 登録日 | 2004-11-05 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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1WBS
| Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | 分子名称: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | 登録日 | 2004-11-05 | 公開日 | 2005-11-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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