2hwi: Difference between revisions
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[[Image:2hwi.gif|left|200px]] | [[Image:2hwi.gif|left|200px]] | ||
'''HCV NS5B allosteric inhibitor complex''' | {{Structure | ||
|PDB= 2hwi |SIZE=350|CAPTION= <scene name='initialview01'>2hwi</scene>, resolution 2.0Å | |||
|SITE= | |||
|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> | |||
|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] | |||
|GENE= | |||
}} | |||
'''HCV NS5B allosteric inhibitor complex''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
2HWI is a [ | 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== | ||
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:// | 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]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''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
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| 2hwi, resolution 2.0Å | |||||||||||||
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| Ligands: | VRX | ||||||||||||
| 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
