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TitleThe introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 2617-2621, Year 2010
Publish dateFeb 4, 2010 (structure data deposition date)
AuthorsBennett, F. / Huang, Y. / Hendrata, S. / Lovey, R. / Bogen, S.L. / Pan, W. / Guo, Z. / Prongay, A. / Chen, K.X. / Arasappan, A. ...Bennett, F. / Huang, Y. / Hendrata, S. / Lovey, R. / Bogen, S.L. / Pan, W. / Guo, Z. / Prongay, A. / Chen, K.X. / Arasappan, A. / Venkatraman, S. / Velazquez, F. / Nair, L. / Sannigrahi, M. / Tong, X. / Pichardo, J. / Cheng, K.C. / Girijavallabhan, V.M. / Saksena, A.K. / Njoroge, F.G.
External linksBioorg. Med. Chem. Lett. / PubMed:20303756
MethodsX-ray diffraction
Resolution2.65 Å
Structure data

PDB-3lox:
HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MCX:
(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-HOH:
WATER

Source
  • hepatitis c virus subtype 1a
KeywordsHydrolase/Hydrolase Inhibitor / NS3 Protease Domain / serine protease / ketoamide inhibitor / ATP-binding / Hydrolase / Membrane / Nucleotide-binding / RNA replication / Transmembrane / Hydrolase-Hydrolase Inhibitor complex

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