2hwh: Difference between revisions
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|SITE= | |SITE= | ||
|LIGAND= <scene name='pdbligand=RNA:4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE'>RNA</scene> | |LIGAND= <scene name='pdbligand=RNA:4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE'>RNA</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] | |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> | ||
|GENE= | |GENE= | ||
|DOMAIN= | |||
|RELATEDENTRY= | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2hwh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hwh OCA], [http://www.ebi.ac.uk/pdbsum/2hwh PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2hwh RCSB]</span> | |||
}} | }} | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Yao, N.]] | [[Category: Yao, N.]] | ||
[[Category: allosteric inhibitor]] | [[Category: allosteric inhibitor]] | ||
[[Category: hcv]] | [[Category: hcv]] | ||
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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 Mon Mar 31 03:36:24 2008'' | ||
Revision as of 00:36, 31 March 2008
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| 2hwh, resolution 2.3Å | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ligands: | RNA | ||||||||||||
| Activity: | RNA-directed RNA polymerase, with EC number 2.7.7.48 | ||||||||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| 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
2HWH 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 Mon Mar 31 03:36:24 2008
