2O2U

Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

2O2U の概要

• エントリーDOI: 10.2210/pdb2o2u/pdb
• 関連するPDBエントリー: 2O0U
• 分子名称: Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide (3 entities in total)
• 機能のキーワード: kinase, transferase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : P53779
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 42360.03

構造登録者

Somers, D.,Rowland, P. (登録日: 2006-11-30, 公開日: 2007-02-27, 最終更新日: 2023-12-27)

主引用文献

Angell, R.M.,Atkinson, F.L.,Brown, M.J.,Chuang, T.T.,Christopher, J.A.,Cichy-Knight, M.,Dunn, A.K.,Hightower, K.E.,Malkakorpi, S.,Musgrave, J.R.,Neu, M.,Rowland, P.,Shea, R.L.,Smith, J.L.,Somers, D.O.,Thomas, S.A.,Thompson, G.,Wang, R.
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17:1296-1301, 2007

PubMed Abstract: The identification and exploration of a novel, potent and selective series of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amide inhibitors of JNK2 and JNK3 kinases is described. Compounds 5a and 11a were identified as potent inhibitors of JNK3 (pIC50 6.7 and 6.6, respectively), with essentially equal potency against JNK2 (pIC50 6.5). Selectivity within the mitogen-activated protein kinase (MAPK) family, against JNK1, p38alpha and ERK2, was observed for the series. X-ray crystallography of 5e and 8a in JNK3 revealed a unique binding mode, with the 3-cyano substituent forming an H-bond acceptor interaction with the hinge region of the ATP-binding site.

PubMed: 17194588
DOI: 10.1016/j.bmcl.2006.12.003

実験手法

X-RAY DIFFRACTION (2.45 Å)