3KEE

HCV NS3/NS4A complexed with Non-covalent macrocyclic compound TMC435

Summary for 3KEE

• Entry DOI: 10.2210/pdb3kee/pdb
• Related: 3KF2
• Descriptor: Genome polyprotein, 19-mer peptide from Genome polyprotein, (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, ... (6 entities in total)
• Functional Keywords: hcv, ns3, ns4a, macrocycle, noncovalent, tmc435, hydrolase
• Biological source: Hepatitis C virus; More
• Total number of polymer chains: 8
• Total formula weight: 93625.49

Authors

Lindberg, J.D.,Nystrom, S.,Cummings, M.D. (deposition date: 2009-10-26, release date: 2010-03-09, Last modification date: 2023-11-01)

• Primary citation: Cummings, M.D.,Lindberg, J.D.,Lin, T.-I.,de Kock, H.,Lenz, O.,Lilja, E.,Fellander, S.,Baraznenok, V.,Nystrom, S.,Nilsson, M.,Vrang, L.,Edlund, M.,Rosenquist, A.,Samuelsson, B.,Raboisson, P.,Simmen, K.; Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target; Angew.Chem.Int.Ed.Engl., 49:1652-1655, 2010; PubMed: 20166108; DOI: 10.1002/anie.200906696

Experimental method

X-RAY DIFFRACTION (2.4 Å)