2hwh

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Image:2hwh.gif


PDB ID 2hwh

Drag the structure with the mouse to rotate
, resolution 2.3Å
Ligands:
Activity: RNA-directed RNA polymerase, with EC number 2.7.7.48
Coordinates: save as pdb, mmCIF, xml



HCV NS5B allosteric inhibitor complex


Overview

A structure-based approach was performed to design a novel thiazolone scaffold as HCV NS5B inhibitors. A focused library was designed and docked by GOLD. One of the top-scored molecules was synthesized and shown to have similar potency to the initial hit. The X-ray complex structure was determined and validated our design rationale.

About this Structure

2HWH is a Single protein structure of sequence from Hepatitis c virus. Full crystallographic information is available from OCA.

Reference

Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors., Yan S, Appleby T, Larson G, Wu JZ, Hamatake R, Hong Z, Yao N, Bioorg Med Chem Lett. 2006 Nov 15;16(22):5888-91. Epub 2006 Aug 24. PMID:16934455

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