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TitleNon-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 5652-5656, Year 2009
Publish dateApr 22, 2009 (structure data deposition date)
Authorsde Vicente, J. / Hendricks, R.T. / Smith, D.B. / Fell, J.B. / Fischer, J. / Spencer, S.R. / Stengel, P.J. / Mohr, P. / Robinson, J.E. / Blake, J.F. ...de Vicente, J. / Hendricks, R.T. / Smith, D.B. / Fell, J.B. / Fischer, J. / Spencer, S.R. / Stengel, P.J. / Mohr, P. / Robinson, J.E. / Blake, J.F. / Hilgenkamp, R.K. / Yee, C. / Adjabeng, G. / Elworthy, T.R. / Li, J. / Wang, B. / Bamberg, J.T. / Harris, S.F. / Wong, A. / Leveque, V.J. / Najera, I. / Le Pogam, S. / Rajyaguru, S. / Ao-Ieong, G. / Alexandrova, L. / Larrabee, S. / Brandl, M. / Briggs, A. / Sukhtankar, S. / Farrell, R.
External linksBioorg. Med. Chem. Lett. / PubMed:19709881
MethodsX-ray diffraction
Resolution1.95 - 2 Å
Structure data

PDB-3h5s:
Hepatitis C virus polymerase NS5B with saccharin inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3h5u:
Hepatitis C virus polymerase NS5B with saccharin inhibitor 1
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-H5S:
(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one

ChemComp-HOH:
WATER

ChemComp-H5U:
N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide

Source
  • hepatitis c virus
KeywordsTRANSFERASE / HCV / HEPATITIS / NS5B / TRANSFERASE RNA-DEPENDENT RNA POLYMERASE / 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 / Transmembrane / Ubl conjugation / Viral nucleoprotein / Virion / Zinc

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