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TitleDiscovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 1708-1729, Year 2014
Publish dateDec 6, 2013 (structure data deposition date)
AuthorsScola, P.M. / Wang, A.X. / Good, A.C. / Sun, L.Q. / Combrink, K.D. / Campbell, J.A. / Chen, J. / Tu, Y. / Sin, N. / Venables, B.L. ...Scola, P.M. / Wang, A.X. / Good, A.C. / Sun, L.Q. / Combrink, K.D. / Campbell, J.A. / Chen, J. / Tu, Y. / Sin, N. / Venables, B.L. / Sit, S.Y. / Chen, Y. / Cocuzza, A. / Bilder, D.M. / D'Andrea, S. / Zheng, B. / Hewawasam, P. / Ding, M. / Thuring, J. / Li, J. / Hernandez, D. / Yu, F. / Falk, P. / Zhai, G. / Sheaffer, A.K. / Chen, C. / Lee, M.S. / Barry, D. / Knipe, J.O. / Li, W. / Han, Y.H. / Jenkins, S. / Gesenberg, C. / Gao, Q. / Sinz, M.W. / Santone, K.S. / Zvyaga, T. / Rajamani, R. / Klei, H.E. / Colonno, R.J. / Grasela, D.M. / Hughes, E. / Chien, C. / Adams, S. / Levesque, P.C. / Li, D. / Zhu, J. / Meanwell, N.A. / McPhee, F.
External linksJ. Med. Chem. / PubMed:24555570
MethodsX-ray diffraction
Resolution1.62 - 2.2 Å
Structure data

PDB-4nwk:
Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-4nwl:
Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-2R8:
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-2R9:
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide / inhibitor*YM

Source
  • hepatitis c virus
KeywordsHYDROLASE/HYDROLASE INHIBITOR / SERINE PROTEASE / HYDROLASE-HYDROLASE INHIBITOR complex

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