2cgx

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spinqualitylabelsall models 2cgx, resolution 2.20Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR-BASED VIRTUAL SCREENING

Overview

Inhibition of the Chk1 kinase by small molecules is of great therapeutic, interest for oncology and in understanding the cellular regulation of the, G2/M checkpoint. We report how computational docking of a large electronic, catalogue of compounds to an X-ray structure of the Chk1 ATP-binding site, allowed prioritisation of a small subset of these compounds for assay., This led to the discovery of 10 novel Chk1 inhibitors, distributed among, nine new and clearly different chemical scaffolds. Several of these, scaffolds have promising lead-like properties. All these ligands act by, competitive binding to the targeted ATP site. The crystal structures of, four of these compounds bound to this site are presented, and reasonable, modelled docking modes are suggested for the 5 other scaffolds. ... [(full description)]

About this Structure

2CGX is a [Single protein] structure of sequence from [Homo sapiens] with 3D3 as [ligand]. Active as [Transferred entry: 2.7.11.1], with EC number [2.7.1.37]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].

Reference

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening., Foloppe N, Fisher LM, Howes R, Potter A, Robertson AG, Surgenor AE, Bioorg Med Chem. 2006 Jul 15;14(14):4792-802. Epub 2006 Mar 29. PMID:16574416

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