2o5d
From Proteopedia
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|SITE= | |SITE= | ||
|LIGAND= <scene name='pdbligand=VR1:(2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE'>VR1</scene> | |LIGAND= <scene name='pdbligand=VR1:(2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE'>VR1</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=2o5d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2o5d OCA], [http://www.ebi.ac.uk/pdbsum/2o5d PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2o5d RCSB]</span> | ||
}} | }} | ||
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[[Category: RNA-directed RNA polymerase]] | [[Category: RNA-directed RNA polymerase]] | ||
[[Category: Yao, N.]] | [[Category: Yao, N.]] | ||
| - | [[Category: VR1]] | ||
[[Category: allosteric inhibitor]] | [[Category: allosteric inhibitor]] | ||
[[Category: hcv]] | [[Category: hcv]] | ||
| Line 33: | Line 35: | ||
[[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 04:13:02 2008'' |
Revision as of 01:13, 31 March 2008
| |||||||
| , resolution 2.20Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | |||||||
| Activity: | RNA-directed RNA polymerase, with EC number 2.7.7.48 | ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study
Overview
A novel series of thiazolone-acylsulfonamides were designed as HCV NS5B polymerase allosteric inhibitors. The structure based drug designs (SBDD) were guided by docking results that revealed the potential to explore an additional pocket in the allosteric site. In particular, the designed molecules contain moieties of previously described thiazolone and a newly designed acylsulfonamide linker that is in turn connected with a substituted aromatic ring. The selected compounds were synthesized and demonstrated low muM activity. The X-ray complex structure was determined at a 2.2A resolution and converged with the SBDD principle.
About this Structure
2O5D is a Protein complex structure of sequences from Hepatitis c virus. Full crystallographic information is available from OCA.
Reference
Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: convergence of structure-based drug design and X-ray crystallographic study., Yan S, Appleby T, Larson G, Wu JZ, Hamatake RK, Hong Z, Yao N, Bioorg Med Chem Lett. 2007 Apr 1;17(7):1991-5. Epub 2007 Jan 19. PMID:17276060
Page seeded by OCA on Mon Mar 31 04:13:02 2008
