2hwh
From Proteopedia
(New page: 200px<br /><applet load="2hwh" size="350" color="white" frame="true" align="right" spinBox="true" caption="2hwh, resolution 2.3Å" /> '''HCV NS5B allosteric i...) |
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==Overview== | ==Overview== | ||
| - | A structure-based approach was performed to design a novel thiazolone | + | 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== | ==About this Structure== | ||
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[[Category: viral rna-directed rna polymerase]] | [[Category: viral rna-directed rna polymerase]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:46:30 2008'' |
Revision as of 15:46, 21 February 2008
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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 with as ligand. Active as RNA-directed RNA polymerase, with EC number 2.7.7.48 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
Page seeded by OCA on Thu Feb 21 17:46:30 2008
