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TitleSynthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 3550-, Year 2010
Publish dateApr 22, 2010 (structure data deposition date)
AuthorsLi, X. / Zhang, Y.-K. / Liu, Y. / Ding, C.Z. / Li, Q. / Zhou, Y. / Plattner, J.J. / Baker, S.J. / Qian, X. / Fan, D. ...Li, X. / Zhang, Y.-K. / Liu, Y. / Ding, C.Z. / Li, Q. / Zhou, Y. / Plattner, J.J. / Baker, S.J. / Qian, X. / Fan, D. / Liao, L. / Ni, Z.-J. / White, G.V. / Mordaunt, J.E. / Lazarides, L.X. / Slater, M.J. / Jarvest, R.L. / Edge, C.M. / Hubbard, J.A. / Nassau, P. / Mcdowell, B. / Skarzynski, T.J. / Thommes, P. / Ellis, M. / Rowland, P. / Somers, D.O. / Kazmierski, W.M. / Grimes, R.M. / Wright, L.L. / Smith, G.K. / Zou, W. / Wright, J. / Pennicott, L.E.
External linksBioorg. Med. Chem. Lett. / PubMed:20493689
MethodsX-ray diffraction
Resolution2.48 - 3.02 Å
Structure data

PDB-2xcf:
Crystal structure of HCV NS3 protease with a boronate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-2xcn:
Crystal structure of HCV NS3 protease with a boronate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.02 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-BBQ:
CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE

ChemComp-HOH:
WATER

ChemComp-C8D:
N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE

Source
  • hepatitis c virus
KeywordsHYDROLASE / PROTEASE / BORONATE INHIBITOR / VIRAL REPRODUCTION / SERINE PROTEASE

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