3TTJ

Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury

3TTJ の概要

• エントリーDOI: 10.2210/pdb3ttj/pdb
• 関連するPDBエントリー: 3TTI
• 分子名称: Mitogen-activated protein kinase 10, 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine (3 entities in total)
• 機能のキーワード: mitogen-activated protein kinase 10, jnk3, protein kinase inhibitors, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 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: 53067.80

構造登録者

Plantevin-Krenitsky, V.,Delgado, M.,Nadolny, L.,Sahasrabudhe, K.,Ayala, S.,Clareen, S.,Hilgraf, R.,Albers, R.,Kois, A.,Hughes, K.,Wright, J.,Nowakowski, J.,Sudbeck, E.,Ghosh, S.,Bahmanyar, S.,Chamberlain, P.,Muir, J.,Cathers, B.E.,Giegel, D.,Xu, L.,Celeridad, M.,Moghaddam, M.,Khatsenko, O.,Omholt, P.,Katz, J.,Pai, S.,Fan, R.,Tang, Y.,Shirley, M.A.,Benish, B.,Blease, K.,Raymon, H.,Bhagwat, S.,Bennett, B.,Satoh, Y. (登録日: 2011-09-14, 公開日: 2012-01-25, 最終更新日: 2024-02-28)

主引用文献

Krenitsky, V.P.,Delgado, M.,Nadolny, L.,Sahasrabudhe, K.,Ayala, L.,Clareen, S.S.,Hilgraf, R.,Albers, R.,Kois, A.,Hughes, K.,Wright, J.,Nowakowski, J.,Sudbeck, E.,Ghosh, S.,Bahmanyar, S.,Chamberlain, P.,Muir, J.,Cathers, B.E.,Giegel, D.,Xu, L.,Celeridad, M.,Moghaddam, M.,Khatsenko, O.,Omholt, P.,Katz, J.,Pai, S.,Fan, R.,Tang, Y.,Shirley, M.A.,Benish, B.,Blease, K.,Raymon, H.,Bhagwat, S.,Henderson, I.,Cole, A.G.,Bennett, B.,Satoh, Y.
Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22:1427-1432, 2012

PubMed Abstract: In this Letter we describe the optimization of an aminopurine lead (1) with modest potency and poor overall kinase selectivity which led to the identification of a series of potent, selective JNK inhibitors. Improvement in kinase selectivity was enabled by introduction of an aliphatic side chain at the C-2 position. CC-359 (2) was selected as a potential clinical candidate for diseases manifested by ischemia reperfusion injury.

PubMed: 22226655
DOI: 10.1016/j.bmcl.2011.12.028

実験手法

X-RAY DIFFRACTION (2.1 Å)