3V01
 
 | | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | 著者 | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | | 登録日 | 2011-12-07 | | 公開日 | 2012-05-09 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.705 Å) | | 主引用文献 | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
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3V04
 | | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | | 分子名称: | 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | 著者 | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | | 登録日 | 2011-12-07 | | 公開日 | 2012-05-09 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
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4OTI
 | | Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib | | 分子名称: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Serine/threonine-protein kinase N1 | | 著者 | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | 登録日 | 2014-02-13 | | 公開日 | 2014-08-27 | | 最終更新日 | 2018-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
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4OTG
 | | Crystal Structure of PRK1 Catalytic Domain in Complex with Lestaurtinib | | 分子名称: | Lestaurtinib, Serine/threonine-protein kinase N1 | | 著者 | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | 登録日 | 2014-02-13 | | 公開日 | 2014-08-27 | | 最終更新日 | 2022-12-07 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
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4OTH
 | | Crystal Structure of PRK1 Catalytic Domain in Complex with Ro-31-8220 | | 分子名称: | BISINDOLYLMALEIMIDE IX, Serine/threonine-protein kinase N1 | | 著者 | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | 登録日 | 2014-02-13 | | 公開日 | 2014-08-27 | | 最終更新日 | 2018-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
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4OTD
 | | Crystal Structure of PRK1 Catalytic Domain | | 分子名称: | Serine/threonine-protein kinase N1 | | 著者 | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | 登録日 | 2014-02-13 | | 公開日 | 2014-08-27 | | 最終更新日 | 2018-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
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4X9X
 | | Biochemical Roles for Conserved Residues in the Bacterial Fatty Acid Binding Protein Family | | 分子名称: | 1,2-ETHANEDIOL, DegV domain-containing protein MW1315, OLEIC ACID | | 著者 | Broussard, T.C, Miller, D.J, Jackson, P, Nourse, A, Rock, C.O. | | 登録日 | 2014-12-11 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.199 Å) | | 主引用文献 | Biochemical Roles for Conserved Residues in the Bacterial Fatty Acid-binding Protein Family.
J.Biol.Chem., 291, 2016
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4WNM
 | | SYK catalytic domain in complex with a potent triazolopyridine inhibitor | | 分子名称: | N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine, SULFATE ION, Tyrosine-protein kinase SYK | | 著者 | Jackson, P.J. | | 登録日 | 2014-10-13 | | 公開日 | 2016-01-20 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A Novel Triazolopyridine-Based Spleen Tyrosine Kinase Inhibitor That Arrests Joint Inflammation.
Plos One, 11, 2016
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4U81
 | | MEK1 Kinase bound to small molecule inhibitor G659 | | 分子名称: | 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | 著者 | Robarge, K.D, Ultsch, M.H, Weismann, C. | | 登録日 | 2014-07-31 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.701 Å) | | 主引用文献 | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4U7Z
 | | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | | 分子名称: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | 著者 | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | | 登録日 | 2014-07-31 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.805 Å) | | 主引用文献 | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4U80
 | | MEK 1 kinase bound to G799 | | 分子名称: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | 著者 | Ultsch, M.H, Robarge, K.D, Weismann, C. | | 登録日 | 2014-07-31 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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5UE3
 | | proMMP-9desFnII | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | | 著者 | Alexander, R.S, Spurlino, J, Milligan, C. | | 登録日 | 2016-12-29 | | 公開日 | 2017-09-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.599 Å) | | 主引用文献 | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
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5UE4
 | | proMMP-9desFnII complexed to JNJ0966 INHIBITOR | | 分子名称: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | | 著者 | Alexander, R.S, Spurlino, J, Milligan, C. | | 登録日 | 2016-12-29 | | 公開日 | 2017-09-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
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6CLV
 | | Staphylococcus aureus Dihydropteroate Synthase (saDHPS) F17L E208K double mutant structure | | 分子名称: | 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide, Dihydropteroate synthase | | 著者 | Gajewski, S, Griffith, E.C, Wu, Y, White, S.W. | | 登録日 | 2018-03-02 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The Structural and Functional Basis for Recurring Sulfa Drug Resistance Mutations inStaphylococcus aureusDihydropteroate Synthase.
Front Microbiol, 9, 2018
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6CLU
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5EM6
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5EM8
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5EM5
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5EM7
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5CAL
 | | EGFR kinase domain mutant "TMLR" with compound 24 | | 分子名称: | 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8N
 | | EGFR kinase domain mutant "TMLR" with compound 23 | | 分子名称: | Epidermal growth factor receptor, N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-25 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.401 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8K
 | | EGFR kinase domain mutant "TMLR" with compound 1 | | 分子名称: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-25 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAP
 | | EGFR kinase domain mutant "TMLR" with compound 30 | | 分子名称: | 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAO
 | | EGFR kinase domain mutant "TMLR" with compound 29 | | 分子名称: | Epidermal growth factor receptor, N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAN
 | | EGFR kinase domain mutant "TMLR" with compound 27 | | 分子名称: | (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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