4RFM

ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide

4RFM の概要

• エントリーDOI: 10.2210/pdb4rfm/pdb
• 分子名称: Tyrosine-protein kinase ITK/TSK, (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide (3 entities in total)
• 機能のキーワード: kinase, transferase-inhibitor complex, transferase/inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : Q08881
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 30631.99

構造登録者

McEwan, P.A.,Barker, J.J.,Eigenbrot, C. (登録日: 2014-09-26, 公開日: 2015-04-29, 最終更新日: 2024-02-28)

• 主引用文献: Burch, J.D.,Barrett, K.,Chen, Y.,DeVoss, J.,Eigenbrot, C.,Goldsmith, R.,Ismaili, M.H.,Lau, K.,Lin, Z.,Ortwine, D.F.,Zarrin, A.A.,McEwan, P.A.,Barker, J.J.,Ellebrandt, C.,Kordt, D.,Stein, D.B.,Wang, X.,Chen, Y.,Hu, B.,Xu, X.,Yuen, P.W.,Zhang, Y.,Pei, Z.; Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.; J.Med.Chem., 58:3806-3816, 2015; PubMed: 25844760; DOI: 10.1021/jm501998m

実験手法

X-RAY DIFFRACTION (2.1 Å)