4NLD

Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide

Summary for 4NLD

• Entry DOI: 10.2210/pdb4nld/pdb
• Descriptor: RNA-directed RNA polymerase, (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, ... (6 entities in total)
• Functional Keywords: ns5b, polymerase, hcv, hepatitis c virus, fingers, palm, thumb, transferase/transferase inhibitor, polymerase/polymerase inhibitor, transferase-transferase inhibitor complex
• Biological source: Hepatitis C virus (HCV)
• Total number of polymer chains: 1
• Total formula weight: 66010.80

Authors

Sheriff, S. (deposition date: 2013-11-14, release date: 2014-03-19, Last modification date: 2024-04-03)

• Primary citation: Gentles, R.G.,Ding, M.,Bender, J.A.,Bergstrom, C.P.,Grant-Young, K.,Hewawasam, P.,Hudyma, T.,Martin, S.,Nickel, A.,Regueiro-Ren, A.,Tu, Y.,Yang, Z.,Yeung, K.S.,Zheng, X.,Chao, S.,Sun, J.H.,Beno, B.R.,Camac, D.M.,Chang, C.H.,Gao, M.,Morin, P.E.,Sheriff, S.,Tredup, J.,Wan, J.,Witmer, M.R.,Xie, D.,Hanumegowda, U.,Knipe, J.,Mosure, K.,Santone, K.S.,Parker, D.D.,Zhuo, X.,Lemm, J.,Liu, M.,Pelosi, L.,Rigat, K.,Voss, S.,Wang, Y.,Wang, Y.K.,Colonno, R.J.,Gao, M.,Roberts, S.B.,Gao, Q.,Ng, A.,Meanwell, N.A.,Kadow, J.F.; Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.; J.Med.Chem., 57:1855-1879, 2014; PubMed: 24397558; DOI: 10.1021/jm4016894

Experimental method

X-RAY DIFFRACTION (2.75 Å)