7Z4V

Structure of Serine-Threonine kinase STK25 in complex with compound

7Z4V の概要

• エントリーDOI: 10.2210/pdb7z4v/pdb
• 分子名称: Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide, 1,2-ETHANEDIOL, ... (4 entities in total)
• 機能のキーワード: tumor suppressor, phosphorylation, yap/taz, kinase, oncoprotein
• 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: 34356.28

構造登録者

Nawrotek, A.,Vuillard, L.,Miallau, L. (登録日: 2022-03-04, 公開日: 2022-04-06, 最終更新日: 2024-11-06)

主引用文献

Kiyeleko, S.,Hocine, S.,Mautino, G.,Kuenemann, M.,Nawrotek, A.,Miallau, L.,Vuillard, L.M.,Mirguet, O.,Kotschy, A.,Hanessian, S.
Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.
Bioorg.Med.Chem.Lett., 75:128950-128950, 2022

PubMed Abstract: We describe the synthesis of a series of 3-t-butyl 5-aminopyrazole p-substituted arylamides as inhibitors of serine-threonine25 (STK25), an enzyme implicated in the progression of non-alcoholic fatty liver disease (NAFLD). Appending a p-N-pyrrolidinosulphonamide group to the arylamide group led to a 'first-in kind' inhibitor with IC = 228 nM. A co-crystal structure with STK 25 revealed productive interactions which were also reproduced using molecular docking. A new series of triazolo dihydro oxazine carboxamides of 3-t-butyl 5-aminopyrazole was not active against STK25.

PubMed: 36030002
DOI: 10.1016/j.bmcl.2022.128950

実験手法

X-RAY DIFFRACTION (1.644 Å)