1PW2

APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2

1PW2 の概要

• エントリーDOI: 10.2210/pdb1pw2/pdb
• 関連するPDBエントリー: 1AQ1 1B39 1CKP 1DI8 1DM2 1E1V 1E1X 1E9H 1FIN 1FVT 1FVV 1G5S 1GIH 1GZ8 1HCK 1HCL 1JSV 1JVP 1KE5 1KE6 1KE7 1KE8 1KE9
• 分子名称: Cell division protein kinase 2 (2 entities in total)
• 機能のキーワード: protein kinase, cell cycle, phosphorylation, cell division, mitosis, inhibition, transferase, serine/threonine-protein kinase, atp-binding, 3d-structure.
• 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: 33976.49

構造登録者

Wu, S.Y.,McNae, I.,Kontopidis, G.,McClue, S.J.,McInnes, C.,Stewart, K.J.,Wang, S.,Zheleva, D.I.,Marriage, H.,Lane, D.P.,Taylor, P.,Fischer, P.M.,Walkinshaw, M.D. (登録日: 2003-06-30, 公開日: 2003-12-09, 最終更新日: 2023-08-16)

主引用文献

Wu, S.Y.,McNae, I.,Kontopidis, G.,McClue, S.J.,McInnes, C.,Stewart, K.J.,Wang, S.,Zheleva, D.I.,Marriage, H.,Lane, D.P.,Taylor, P.,Fischer, P.M.,Walkinshaw, M.D.
Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop.
Structure, 11:399-410, 2003

PubMed Abstract: A family of 4-heteroaryl-2-amino-pyrimidine CDK2 inhibitor lead compounds was discovered with the new database-mining program LIDAEUS through in silico screening. Four compounds with IC(50) values ranging from 17 to 0.9 microM were selected for X-ray crystal analysis. Two distinct binding modes are observed, one of which resembles the hydrogen bonding pattern of bound ATP. In the second binding mode, the ligands trigger a conformational change in the activation T loop by inducing movement of Lys(33) and Asp(145) side chains. The family of molecules discovered provides an excellent starting point for the design and synthesis of tight binding inhibitors, which may lead to a new class of antiproliferative drugs.

PubMed: 12679018
DOI: 10.1016/S0969-2126(03)00060-1

実験手法

X-RAY DIFFRACTION (1.95 Å)