タイトル | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors. |
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ジャーナル・号・ページ | J. Comput. Aided Mol. Des., Vol. 36, Page 591-604, Year 2022 |
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掲載日 | 2022年7月11日 (構造データの登録日) |
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著者 | Zhu, K. / Li, C. / Wu, K.Y. / Mohr, C. / Li, X. / Lanman, B. |
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リンク | J. Comput. Aided Mol. Des. / PubMed:35930206 |
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手法 | X線回折 |
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解像度 | 1.5 - 2.23 Å |
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構造データ | PDB-8dni: Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-8dnj: Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 手法: X-RAY DIFFRACTION / 解像度: 1.81 Å PDB-8dnk: Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6 手法: X-RAY DIFFRACTION / 解像度: 2.23 Å |
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化合物 | ChemComp-U4L: (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
ChemComp-U4U: 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
ChemComp-U50: 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
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由来 | homo sapiens (ヒト)
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キーワード | SIGNALING PROTEIN / Inhibitor / GTPase |
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