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Structure paper

TitleThe discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Journal, issue, pagesMedchemcomm, Vol. 8, Page 796-806, Year 2017
Publish dateNov 14, 2016 (structure data deposition date)
AuthorsEastman, K.J. / Parcella, K. / Yeung, K.S. / Grant-Young, K.A. / Zhu, J. / Wang, T. / Zhang, Z. / Yin, Z. / Beno, B.R. / Sheriff, S. ...Eastman, K.J. / Parcella, K. / Yeung, K.S. / Grant-Young, K.A. / Zhu, J. / Wang, T. / Zhang, Z. / Yin, Z. / Beno, B.R. / Sheriff, S. / Kish, K. / Tredup, J. / Jardel, A.G. / Halan, V. / Ghosh, K. / Parker, D. / Mosure, K. / Fang, H. / Wang, Y.K. / Lemm, J. / Zhuo, X. / Hanumegowda, U. / Rigat, K. / Donoso, M. / Tuttle, M. / Zvyaga, T. / Haarhoff, Z. / Meanwell, N.A. / Soars, M.G. / Roberts, S.B. / Kadow, J.F.
External linksMedchemcomm / PubMed:30108798
MethodsX-ray diffraction
Resolution1.97 - 3.04 Å
Structure data

PDB-5twm:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-5twn:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 3.04 Å

Chemicals

ChemComp-7NG:
5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-PE5:
3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL / precipitant*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-23E:
(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid

Source
  • hepatitis c virus genotype 2a (isolate jfh-1)
  • hepatitis c virus genotype 1b (isolate con1)
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 / NS5B / POLYMERASE / HCV / FINGERS / THUMB

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