1pw2

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spinqualitylabelsall models PDB ID 1pw2 Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image
, resolution 1.95Å
Gene:	CDK2 (Homo sapiens)
Related:	1AQ1, 1B39, 1CKP, 1DI8, 1DM2, 1E1V, 1E1X, 1E9H, 1FIN, 1FVT, 1FVV, 1G5S, 1GIH, 1GZ8, 1HCK, 1HCL, 1JSV, 1JVP, 1KE5, 1KE6, 1KE7, 1KE8, 1KE9
Resources:	FirstGlance, OCA, PDBsum, RCSB
Coordinates:	save as pdb, mmCIF, xml

APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2

Overview

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.

About this Structure

1PW2 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop., Wu SY, McNae I, Kontopidis G, McClue SJ, McInnes C, Stewart KJ, Wang S, Zheleva DI, Marriage H, Lane DP, Taylor P, Fischer PM, Walkinshaw MD, Structure. 2003 Apr;11(4):399-410. PMID:12679018

Page seeded by OCA on Sun Mar 30 23:05:19 2008