3PA3

X-ray crystal structure of compound 70 bound to human CHK1 kinase domain

3PA3 の概要

• エントリーDOI: 10.2210/pdb3pa3/pdb
• 分子名称: Serine/threonine-protein kinase Chk1, 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide (3 entities in total)
• 機能のキーワード: kinase, phosphatase, transferase, 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: 31843.12

構造登録者

Fischmann, T.O. (登録日: 2010-10-18, 公開日: 2010-12-08, 最終更新日: 2024-02-21)

主引用文献

Zhao, L.,Zhang, Y.,Dai, C.,Guzi, T.,Wiswell, D.,Seghezzi, W.,Parry, D.,Fischmann, T.,Siddiqui, M.A.
Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20:7216-7221, 2010

PubMed Abstract: A novel series of CHK1 inhibitors based on thienopyridine template has been designed and synthesized. These inhibitors maintain critical hydrogen bonding with the hinge and conserved water in the ATP binding site. Several compounds show single digit nanomolar CHK1 activities. Compound 70 shows excellent enzymatic activity of 1 nM.

PubMed: 21074424
DOI: 10.1016/j.bmcl.2010.10.105

実験手法

X-RAY DIFFRACTION (1.4 Å)