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TitleStructure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 4181-4185, Year 2008
Publish dateMay 7, 2008 (structure data deposition date)
AuthorsKim, S.H. / Tran, M.T. / Ruebsam, F. / Xiang, A.X. / Ayida, B. / McGuire, H. / Ellis, D. / Blazel, J. / Tran, C.V. / Murphy, D.E. ...Kim, S.H. / Tran, M.T. / Ruebsam, F. / Xiang, A.X. / Ayida, B. / McGuire, H. / Ellis, D. / Blazel, J. / Tran, C.V. / Murphy, D.E. / Webber, S.E. / Zhou, Y. / Shah, A.M. / Tsan, M. / Showalter, R.E. / Patel, R. / Gobbi, A. / LeBrun, L.A. / Bartkowski, D.M. / Nolan, T.G. / Norris, D.A. / Sergeeva, M.V. / Kirkovsky, L. / Zhao, Q. / Han, Q. / Kissinger, C.R.
External linksBioorg. Med. Chem. Lett. / PubMed:18554907
MethodsX-ray diffraction
Resolution2.2 - 2.3 Å
Structure data

PDB-3d28:
Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3d5m:
Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-B34:
(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

ChemComp-HOH:
WATER

ChemComp-4MS:
N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis

Source
  • hepatitis c virus (isolate bk)
KeywordsTRANSFERASE / Protein-Ligand Complex / RNA-DIRECTED RNA POLYMERASE / NUCLEOTIDYLTRANSFERASE / NUCLEOTIDE-BINDING / TRANSCRIPTION / HYDROLASE / RNA POLYMERASE / RNA REPLICATION / RNA-BINDING

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