2hwi: Difference between revisions

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[[Image:2hwi.gif|left|200px]]
[[Image:2hwi.gif|left|200px]]


{{Structure
<!--
|PDB= 2hwi |SIZE=350|CAPTION= <scene name='initialview01'>2hwi</scene>, resolution 2.0&Aring;
The line below this paragraph, containing "STRUCTURE_2hwi", creates the "Structure Box" on the page.
|SITE=
You may change the PDB parameter (which sets the PDB file loaded into the applet)  
|LIGAND= <scene name='pdbligand=VRX:(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC+ACID'>VRX</scene>
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.48 2.7.7.48] </span>
or leave the SCENE parameter empty for the default display.
|GENE=  
-->
|DOMAIN=
{{STRUCTURE_2hwi| PDB=2hwi  | SCENE= }}  
|RELATEDENTRY=
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2hwi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hwi OCA], [http://www.ebi.ac.uk/pdbsum/2hwi PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2hwi RCSB]</span>
}}


'''HCV NS5B allosteric inhibitor complex'''
'''HCV NS5B allosteric inhibitor complex'''
Line 27: Line 24:
[[Category: Single protein]]
[[Category: Single protein]]
[[Category: Yao, N.]]
[[Category: Yao, N.]]
[[Category: allosteric inhibitor]]
[[Category: Allosteric inhibitor]]
[[Category: hcv]]
[[Category: Hcv]]
[[Category: hcv inhibitor complex]]
[[Category: Hcv inhibitor complex]]
[[Category: ns5b]]
[[Category: Ns5b]]
[[Category: rdrp]]
[[Category: Rdrp]]
[[Category: viral rna-directed rna polymerase]]
[[Category: Viral rna-directed rna polymerase]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 06:47:54 2008''
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:36:25 2008''

Revision as of 03:47, 4 May 2008

File:2hwi.gif

Template:STRUCTURE 2hwi

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

2HWI 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 Page seeded by OCA on Sun May 4 06:47:54 2008

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