2hwi

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[[Image:2hwi.gif|left|200px]]<br /><applet load="2hwi" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2hwi.gif|left|200px]]
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caption="2hwi, resolution 2.0&Aring;" />
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'''HCV NS5B allosteric inhibitor complex'''<br />
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{{Structure
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|PDB= 2hwi |SIZE=350|CAPTION= <scene name='initialview01'>2hwi</scene>, resolution 2.0&Aring;
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|SITE=
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|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>
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|ACTIVITY= [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]
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|GENE=
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}}
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'''HCV NS5B allosteric inhibitor complex'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2HWI is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus] with <scene name='pdbligand=VRX:'>VRX</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HWI OCA].
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2HWI is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HWI OCA].
==Reference==
==Reference==
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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:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16934455 16934455]
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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:[http://www.ncbi.nlm.nih.gov/pubmed/16934455 16934455]
[[Category: Hepatitis c virus]]
[[Category: Hepatitis c virus]]
[[Category: RNA-directed RNA polymerase]]
[[Category: RNA-directed RNA polymerase]]
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[[Category: viral rna-directed rna polymerase]]
[[Category: viral rna-directed rna polymerase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:46:30 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:22:26 2008''

Revision as of 15:22, 20 March 2008

Image:2hwi.gif


PDB ID 2hwi

Drag the structure with the mouse to rotate
, resolution 2.0Å
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

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 Thu Mar 20 17:22:26 2008

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OCA

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