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

Summary for 4NWK

• Entry DOI: 10.2210/pdb4nwk/pdb
• Related: 4NWL
• Descriptor: HCV 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 Keywords: hydrolase/hydrolase inhibitor, serine protease, hydrolase-hydrolase inhibitor complex
• Biological source: Hepatitis C virus; More
• Cellular location: Virion : A8DG50
• Total number of polymer chains: 1
• Total formula weight: 24781.29

Authors

Muckelbauer, J.K.,Klei, H.E. (deposition date: 2013-12-06, release date: 2014-03-26, Last modification date: 2024-02-28)

• 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; DOI: 10.1021/jm401840s

Experimental method

X-RAY DIFFRACTION (1.62 Å)