This old version of Proteopedia is provided for student assignments while the new version is undergoing repairs. Content and edits done in this old version of Proteopedia after March 1, 2026 will eventually be lost when it is retired in about June of 2026.
Apply for new accounts at the new Proteopedia. Your logins will work in both the old and new versions.
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...) |
|||
| Line 4: | Line 4: | ||
==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== | ||
| Line 23: | Line 23: | ||
[[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
|
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
