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TitleStructure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors.
Journal, issue, pagesACS Med Chem Lett, Vol. 9, Page 1217-1222, Year 2018
Publish dateAug 13, 2018 (structure data deposition date)
AuthorsYeung, K.S. / Beno, B.R. / Mosure, K. / Zhu, J. / Grant-Young, K.A. / Parcella, K. / Anjanappa, P. / Bora, R.O. / Selvakumar, K. / Wang, Y.K. ...Yeung, K.S. / Beno, B.R. / Mosure, K. / Zhu, J. / Grant-Young, K.A. / Parcella, K. / Anjanappa, P. / Bora, R.O. / Selvakumar, K. / Wang, Y.K. / Fang, H. / Krause, R. / Rigat, K. / Liu, M. / Lemm, J. / Sheriff, S. / Witmer, M. / Tredup, J. / Jardel, A. / Kish, K. / Parker, D. / Haskell, R. / Santone, K. / Meanwell, N.A. / Soars, M.G. / Roberts, S.B. / Kadow, J.F.
External linksACS Med Chem Lett / PubMed:30613329
MethodsX-ray diffraction
Resolution2.08 - 2.17 Å
Structure data

PDB-5qj0:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-5qj1:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

Chemicals

ChemComp-J6D:
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide

ChemComp-SCN:
THIOCYANATE ION

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-J6J:
6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

Source
  • hepacivirus c
KeywordsTRANSFERASE/TRANSFERASE inhibitor / RDRP STRUCTURE (FINGERS / PALM / THUMB DOMAINS) / ACETYLATION / APOPTOSIS / ATP-BINDING / CAPSID PROTEIN / CELL MEMBRANE / CYTOPLASM / DISULFIDE BOND / 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 / TRANSFERASE / TRANSMEMBRANE / UBL CONJUGATION / VIRAL NUCLEOPROTEIN / VIRION / ZINC / TRANSFERASE-TRANSFERASE inhibitor complex

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