2ccs

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spinqualitylabelsall models 2ccs, resolution 1.79Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)-BENZENE-1,2-DIOL

Overview

Novel piperazinyl, morpholino and piperidyl derivatives of the, pyrazole-based Hsp90 inhibitor CCT018159 are described. Structure-activity, relationships have been elucidated by X-ray co-crystal analysis of the new, compounds bound to the N-terminal domain of human Hsp90. Key features of, the binding mode are essentially identical to the recently reported potent, analogue VER-49009. The most potent of the new compounds has a, methylsulfonylbenzyl substituent appended to the piperazine nitrogen, possesses an IC50 of less than 600 nM binding against the enzyme and, demonstrates low micromolar inhibition of tumour cell proliferation.

About this Structure

2CCS is a [Single protein] structure of sequence from [Homo sapiens] with 4BH as [ligand]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].

Reference

4-Amino derivatives of the Hsp90 inhibitor CCT018159., Barril X, Beswick MC, Collier A, Drysdale MJ, Dymock BW, Fink A, Grant K, Howes R, Jordan AM, Massey A, Surgenor A, Wayne J, Workman P, Wright L, Bioorg Med Chem Lett. 2006 May 1;16(9):2543-8. Epub 2006 Feb 9. PMID:16480864

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