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

Summary for 4NWK

DescriptorHCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ZINC ION, ... (6 entities in total)
Functional Keywordshydrolase/hydrolase inhibitor, serine protease, hydrolase-hydrolase inhibitor complex
Biological sourceHepatitis C virus
Cellular locationVirion  A8DG50
Total number of polymer chains1
Total molecular weight24781.29
Muckelbauer, J.K.,Klei, H.E. (deposition date: 2013-12-06, release date: 2014-03-26, Last modification date: 2017-08-09)
Primary citation
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.
Discovery 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.
J.Med.Chem., 57:1708-1729, 2014
PubMed: 24555570 (PDB entries with the same primary citation)
DOI: 10.1021/jm401840s
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.21212002.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution