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Structure paper

TitleDiscovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 1902-1913, Year 2014
Publish dateApr 22, 2013 (structure data deposition date)
AuthorsMaynard, A. / Crosby, R.M. / Ellis, B. / Hamatake, R. / Hong, Z. / Johns, B.A. / Kahler, K.M. / Koble, C. / Leivers, A. / Leivers, M.R. ...Maynard, A. / Crosby, R.M. / Ellis, B. / Hamatake, R. / Hong, Z. / Johns, B.A. / Kahler, K.M. / Koble, C. / Leivers, A. / Leivers, M.R. / Mathis, A. / Peat, A.J. / Pouliot, J.J. / Roberts, C.D. / Samano, V. / Schmidt, R.M. / Smith, G.K. / Spaltenstein, A. / Stewart, E.L. / Thommes, P. / Turner, E.M. / Voitenleitner, C. / Walker, J.T. / Waitt, G. / Weatherhead, J. / Weaver, K. / Williams, S. / Wright, L. / Xiong, Z.Z. / Haigh, D. / Shotwell, J.B.
External linksJ. Med. Chem. / PubMed:23672667
MethodsX-ray diffraction
Resolution1.7 - 2.45 Å
Structure data

PDB-4kai:
HCV NS5B GT1B N316 with GSK5852A
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4kb7:
HCV NS5B GT1B N316Y with CMPD 32
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4kbi:
HCV NS5B GT1B N316Y with CMPD 4
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

PDB-4ke5:
HCV NS5B GT1B N316Y with GSK5852
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-4khm:
HCV NS5B GT1A with GSK5852
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4khr:
HCV NS5B GT1A C316Y with GSK5852
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-1PV:
[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid

ChemComp-HOH:
WATER

ChemComp-690:
5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

ChemComp-1C0:
5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

ChemComp-SO4:
SULFATE ION

Source
  • hepatitis c virus
  • hepatitis c virus subtype 1a
KeywordsREPLICATION/REPLICATION INHIBITOR / HCV Polymerase / HCV NS5B / Site IV Inhibitor / boron / RNA Dependent RNA Polymerase / TRANSFERASE-TRANSFERASE INHIBITOR complex / REPLICATION-REPLICATION INHIBITOR complex / P66 / P70 / RNA directed RNA Polymerase / tar7360 / RNA-dependent RNA polymerase / Polymerase / RNA Replication / RNS Dependent RNA Polymerase

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