3TKH

Crystal structure of Chk1 in complex with inhibitor S01

3TKH の概要

• エントリーDOI: 10.2210/pdb3tkh/pdb
• 分子名称: Serine/threonine-protein kinase Chk1, SULFATE ION, 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone, ... (4 entities in total)
• 機能のキーワード: chk1, kinase, cell checkpoint, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Nucleus: O14757
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 37483.79

構造登録者

Yan, Y.,Ikuta, M. (登録日: 2011-08-26, 公開日: 2012-04-11, 最終更新日: 2023-09-13)

主引用文献

Dudkin, V.Y.,Rickert, K.,Kreatsoulas, C.,Wang, C.,Arrington, K.L.,Fraley, M.E.,Hartman, G.D.,Yan, Y.,Ikuta, M.,Stirdivant, S.M.,Drakas, R.A.,Walsh, E.S.,Hamilton, K.,Buser, C.A.,Lobell, R.B.,Sepp-Lorenzino, L.
Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Bioorg.Med.Chem.Lett., 22:2609-2612, 2012

PubMed Abstract: Pyridyl aminothiazoles comprise a novel class of ATP-competitive Chk1 inhibitors with excellent inhibitory potential. Modification of the core with ethylenediamine amides provides compounds with low picomolar potency and very high residence times. Investigation of binding parameters of such compounds using X-ray crystallography and molecular dynamics simulations revealed multiple hydrogen bonds to the enzyme backbone as well as stabilization of the conserved water molecules network in the hydrophobic binding region.

PubMed: 22374217
DOI: 10.1016/j.bmcl.2012.01.110

実験手法

X-RAY DIFFRACTION (1.79 Å)