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Structure paper

TitleStructure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 4132-4140, Year 2013
Publish dateMar 8, 2013 (structure data deposition date)
AuthorsBeaulieu, P.L. / Coulombe, R. / Duan, J. / Fazal, G. / Godbout, C. / Hucke, O. / Jakalian, A. / Joly, M.A. / Lepage, O. / Llinas-Brunet, M. ...Beaulieu, P.L. / Coulombe, R. / Duan, J. / Fazal, G. / Godbout, C. / Hucke, O. / Jakalian, A. / Joly, M.A. / Lepage, O. / Llinas-Brunet, M. / Naud, J. / Poirier, M. / Rioux, N. / Thavonekham, B. / Kukolj, G. / Stammers, T.A.
External linksBioorg. Med. Chem. Lett. / PubMed:23768906
MethodsX-ray diffraction
Resolution1.91 - 2.2 Å
Structure data

PDB-4jjs:
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4jju:
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

Chemicals

ChemComp-1M9:
2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-1MB:
1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one

Source
  • hepatitis c virus
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / LAVAL / HCV VIRUS RDRP NS5B POLYMERASE / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / VIRUS RDRP NS5B POLYMERASE

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