7N4S

Bruton's tyrosine kinase in complex with compound 65

7N4S の概要

• エントリーDOI: 10.2210/pdb7n4s/pdb
• 関連するPDBエントリー: 7N4Q 7N4R
• 分子名称: Tyrosine-protein kinase BTK, (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one (3 entities in total)
• 機能のキーワード: transferase, transferase inhibitor, kinase, kinase inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31818.56

構造登録者

Metrick, C.M.,Marcotte, D.J. (登録日: 2021-06-04, 公開日: 2022-05-18, 最終更新日: 2023-10-18)

• 主引用文献: Hopkins, B.T.,Bame, E.,Bell, N.,Bohnert, T.,Bowden-Verhoek, J.K.,Bui, M.,Cancilla, M.T.,Conlon, P.,Cullen, P.,Erlanson, D.A.,Fan, J.,Fuchs-Knotts, T.,Hansen, S.,Heumann, S.,Jenkins, T.J.,Gua, C.,Liu, Y.,Liu, Y.,Lulla, M.,Marcotte, D.,Marx, I.,McDowell, B.,Mertsching, E.,Negrou, E.,Romanowski, M.J.,Scott, D.,Silvian, L.,Yang, W.,Zhong, M.; Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.; Bioorg.Med.Chem., 44:116275-116275, 2021; PubMed: 34314938; DOI: 10.1016/j.bmc.2021.116275

実験手法

X-RAY DIFFRACTION (2.05 Å)