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

4NWL の概要

• エントリーDOI: 10.2210/pdb4nwl/pdb
• 関連するPDBエントリー: 4NWK
• 分子名称: HCV NS3 1a Protease, 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, ZINC ION, ... (4 entities in total)
• 機能のキーワード: hydrolase/hydrolase inhibitor, serine protease, hydrolase-hydrolase inhibitor complex
• 由来する生物種: Hepatitis C virus; 詳細
• 細胞内の位置: Virion : A8DG50
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 48150.02

構造登録者

Muckelbauer, J.K.,Klei, H.E. (登録日: 2013-12-06, 公開日: 2014-03-26, 最終更新日: 2024-02-28)

• 主引用文献: 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

実験手法

X-RAY DIFFRACTION (2.2 Å)