5T18

Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide

5T18 の概要

• エントリーDOI: 10.2210/pdb5t18/pdb
• 分子名称: Tyrosine-protein kinase BTK, 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (3 entities in total)
• 機能のキーワード: kinase, btk, atk, xla, psctk1, agmx1, at, imd1, mgc126261, mgc126262 bpk, ----, transferase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm: Q06187
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31776.51

構造登録者

Muckelbauer, J.K. (登録日: 2016-08-18, 公開日: 2017-03-08, 最終更新日: 2024-03-06)

• 主引用文献: Watterson, S.H.,De Lucca, G.V.,Shi, Q.,Langevine, C.M.,Liu, Q.,Batt, D.G.,Beaudoin Bertrand, M.,Gong, H.,Dai, J.,Yip, S.,Li, P.,Sun, D.,Wu, D.R.,Wang, C.,Zhang, Y.,Traeger, S.C.,Pattoli, M.A.,Skala, S.,Cheng, L.,Obermeier, M.T.,Vickery, R.,Discenza, L.N.,D'Arienzo, C.J.,Zhang, Y.,Heimrich, E.,Gillooly, K.M.,Taylor, T.L.,Pulicicchio, C.,McIntyre, K.W.,Galella, M.A.,Tebben, A.J.,Muckelbauer, J.K.,Chang, C.,Rampulla, R.,Mathur, A.,Salter-Cid, L.,Barrish, J.C.,Carter, P.H.,Fura, A.,Burke, J.R.,Tino, J.A.; Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.; J. Med. Chem., 59:9173-9200, 2016; PubMed: 27583770; DOI: 10.1021/acs.jmedchem.6b01088

実験手法

X-RAY DIFFRACTION (1.5 Å)