5J79

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex

5J79 の概要

• エントリーDOI: 10.2210/pdb5j79/pdb
• 関連するPDBエントリー: 5J7B
• 分子名称: Receptor-interacting serine/threonine-protein kinase 2, 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, SULFATE ION, ... (4 entities in total)
• 機能のキーワード: kinase domain, kinase inhibitor, structure-based drug design, inhibitor selectivity, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm : O43353
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 76349.05

構造登録者

Convery, M.A.,Casillas, L.N.,Haile, P.A.,Votta, B.J.,Lakdawala, A.S. (登録日: 2016-04-06, 公開日: 2016-05-18, 最終更新日: 2023-09-27)

• 主引用文献: Haile, P.A.,Votta, B.J.,Marquis, R.W.,Bury, M.J.,Mehlmann, J.F.,Singhaus, R.,Charnley, A.K.,Lakdawala, A.S.,Convery, M.A.,Lipshutz, D.B.,Desai, B.M.,Swift, B.,Capriotti, C.A.,Berger, S.B.,Mahajan, M.K.,Reilly, M.A.,Rivera, E.J.,Sun, H.H.,Nagilla, R.,Beal, A.M.,Finger, J.N.,Cook, M.N.,King, B.W.,Ouellette, M.T.,Totoritis, R.D.,Pierdomenico, M.,Negroni, A.,Stronati, L.,Cucchiara, S.,Ziokowski, B.,Vossenkamper, A.,MacDonald, T.T.,Gough, P.J.,Bertin, J.,Casillas, L.N.; The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.; J.Med.Chem., 59:4867-4880, 2016; PubMed: 27109867; DOI: 10.1021/acs.jmedchem.6b00211

実験手法

X-RAY DIFFRACTION (2.69 Å)