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Structure paper

TitleStructure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 4099-4102, Year 2009
Publish dateMar 18, 2009 (structure data deposition date)
AuthorsVandyck, K. / Cummings, M.D. / Nyanguile, O. / Boutton, C.W. / Vendeville, S. / McGowan, D. / Devogelaere, B. / Amssoms, K. / Last, S. / Rombauts, K. ...Vandyck, K. / Cummings, M.D. / Nyanguile, O. / Boutton, C.W. / Vendeville, S. / McGowan, D. / Devogelaere, B. / Amssoms, K. / Last, S. / Rombauts, K. / Tahri, A. / Lory, P. / Hu, L. / Beauchamp, D.A. / Simmen, K. / Raboisson, P.
External linksJ. Med. Chem. / PubMed:19507864
MethodsX-ray diffraction
Resolution2.39 - 2.75 Å
Structure data

PDB-3gnv:
HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-3gnw:
HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 4c
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

Chemicals

ChemComp-XNZ:
(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-XNC:
(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

ChemComp-CL:
Unknown entry

Source
  • hepatitis c virus isolate
KeywordsTRANSFERASE / HEPATITIS C VIRUS / 1.5-BENZODIAZEPINE / NS5B / SULFONE / polymerase / Apoptosis / ATP-binding / Capsid protein / Cell membrane / Endoplasmic reticulum / Envelope protein / Fusion protein / Glycoprotein / Helicase / Host-virus interaction / Hydrolase / Interferon antiviral system evasion / Lipid droplet / Lipoprotein / Membrane / Metal-binding / Mitochondrion / Multifunctional enzyme / Nucleotide-binding / Nucleotidyltransferase / Nucleus / Oncogene / Palmitate / Phosphoprotein / Protease / Ribonucleoprotein / RNA replication / RNA-binding / RNA-directed RNA polymerase / Secreted / Serine protease / SH3-binding / Thiol protease / Transcription / Transcription regulation / Transmembrane / Viral nucleoprotein / Virion / 1 / 5-Benzodiazepines

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