4KSP
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![BU of 4ksp by Molmil](/molmil-images/mine/4ksp) | Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632 | 分子名称: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | 著者 | Yano, J.K, Masanori, O. | 登録日 | 2013-05-17 | 公開日 | 2013-07-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem., 56, 2013
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4KSQ
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![BU of 4ksq by Molmil](/molmil-images/mine/4ksq) | Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B | 分子名称: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | 著者 | Yano, J.K, Masanori, O. | 登録日 | 2013-05-17 | 公開日 | 2013-07-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem., 56, 2013
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3O95
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![BU of 3o95 by Molmil](/molmil-images/mine/3o95) | Crystal Structure of Human DPP4 Bound to TAK-100 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Yano, J.K, Aertgeerts, K. | 登録日 | 2010-08-03 | 公開日 | 2011-01-26 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor. J.Med.Chem., 53, 2011
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3O9V
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![BU of 3o9v by Molmil](/molmil-images/mine/3o9v) | Crystal Structure of Human DPP4 Bound to TAK-986 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | 著者 | Yano, J.K, Aertgeerts, K. | 登録日 | 2010-08-04 | 公開日 | 2011-02-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor. J.Med.Chem., 53, 2011
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3OPM
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![BU of 3opm by Molmil](/molmil-images/mine/3opm) | Crystal Structure of Human DPP4 Bound to TAK-294 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide, ... | 著者 | Yano, J.K, Aertgeerts, K. | 登録日 | 2010-09-01 | 公開日 | 2011-10-19 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | Identification of 3-aminomethyl-1,2-dihydro-4-phenyl-1-isoquinolones: a new class of potent, selective, and orally active non-peptide dipeptidyl peptidase IV inhibitors that form a unique interaction with Lys554. Bioorg.Med.Chem., 19, 2011
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7UP4
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![BU of 7up4 by Molmil](/molmil-images/mine/7up4) | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | 分子名称: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | 著者 | Yano, J.K, Abendroth, J, Hall, A. | 登録日 | 2022-04-14 | 公開日 | 2022-07-06 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP6
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![BU of 7up6 by Molmil](/molmil-images/mine/7up6) | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | 分子名称: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | 著者 | Yano, J.K, Abendroth, J, Hall, A. | 登録日 | 2022-04-14 | 公開日 | 2022-08-31 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP8
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![BU of 7up8 by Molmil](/molmil-images/mine/7up8) | |
7UP5
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![BU of 7up5 by Molmil](/molmil-images/mine/7up5) | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | 分子名称: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | 著者 | Yano, J.K, Edwards, T.E, Hall, A. | 登録日 | 2022-04-14 | 公開日 | 2022-07-06 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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7UP7
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![BU of 7up7 by Molmil](/molmil-images/mine/7up7) | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | 分子名称: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5 | 著者 | Yano, J.K, Abendroth, J, Hall, A. | 登録日 | 2022-04-14 | 公開日 | 2022-07-20 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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4PHU
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![BU of 4phu by Molmil](/molmil-images/mine/4phu) | Crystal structure of Human GPR40 bound to allosteric agonist TAK-875 | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DIMETHYL SULFOXIDE, Free fatty acid receptor 1,Lysozyme, ... | 著者 | Srivastava, A, Yano, J.K, Hirozane, Y, Kefala, G, Snell, G, Lane, W, Gruswitz, F, Ivetac, A, Aertgeerts, K, Nguyen, J, Jennings, A, Okada, K. | 登録日 | 2014-05-07 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.332 Å) | 主引用文献 | High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875. Nature, 513, 2014
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6WGY
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![BU of 6wgy by Molmil](/molmil-images/mine/6wgy) | |
7KMW
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![BU of 7kmw by Molmil](/molmil-images/mine/7kmw) | |
7LTQ
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![BU of 7ltq by Molmil](/molmil-images/mine/7ltq) | |
6V3M
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![BU of 6v3m by Molmil](/molmil-images/mine/6v3m) | |
6W7X
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8G9Q
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![BU of 8g9q by Molmil](/molmil-images/mine/8g9q) | Tricomplex of Compound-1, KRAS G12C, and CypA | 分子名称: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-02-21 | 公開日 | 2023-08-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS. Science, 381, 2023
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8G9P
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![BU of 8g9p by Molmil](/molmil-images/mine/8g9p) | Tricomplex of RMC-4998, KRAS G12C, and CypA | 分子名称: | (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | 登録日 | 2023-02-21 | 公開日 | 2023-08-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS. Science, 381, 2023
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8TBJ
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![BU of 8tbj by Molmil](/molmil-images/mine/8tbj) | Tricomplex of RMC-7977, KRAS G12A, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBH
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![BU of 8tbh by Molmil](/molmil-images/mine/8tbh) | Tricomplex of RMC-7977, KRAS G12R, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | 著者 | Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBK
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![BU of 8tbk by Molmil](/molmil-images/mine/8tbk) | Tricomplex of RMC-7977, KRAS G12C, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBI
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![BU of 8tbi by Molmil](/molmil-images/mine/8tbi) | Tricomplex of RMC-7977, NRAS WT, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase NRas, MAGNESIUM ION, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBL
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![BU of 8tbl by Molmil](/molmil-images/mine/8tbl) | Tricomplex of RMC-7977, KRAS G12D, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBM
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![BU of 8tbm by Molmil](/molmil-images/mine/8tbm) | Tricomplex of RMC-7977, KRAS G12V, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase KRas, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8TBN
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![BU of 8tbn by Molmil](/molmil-images/mine/8tbn) | Tricomplex of RMC-7977, KRAS G12S, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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