3SKH

I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles

Summary for 3SKH

• Entry DOI: 10.2210/pdb3skh/pdb
• Related: 3SKA 3SKE
• Descriptor: HCV NS5B RNA_DEPENDENT RNA POLYMERASE, 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid (3 entities in total)
• Functional Keywords: rna-dependent rna polymerase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Hepatitis C virus isolate HC-J4 (HCV)
• Cellular location: Core protein p21: Host endoplasmic reticulum membrane; Single-pass membrane protein (By similarity). Core protein p19: Virion (By similarity). Envelope glycoprotein E1: Virion membrane; Single-pass type I membrane protein (Potential). Envelope glycoprotein E2: Virion membrane; Single-pass type I membrane protein (Potential). p7: Host endoplasmic reticulum membrane; Multi-pass membrane protein (By similarity). Protease NS2-3: Host endoplasmic reticulum membrane; Multi-pass membrane protein (Potential). Serine protease NS3: Host endoplasmic reticulum membrane; Peripheral membrane protein (By similarity). Non-structural protein 4A: Host endoplasmic reticulum membrane; Single-pass type I membrane protein (Potential). Non-structural protein 4B: Host endoplasmic reticulum membrane; Multi-pass membrane protein (By similarity). Non-structural protein 5A: Host endoplasmic reticulum membrane; Peripheral membrane protein (By similarity). RNA-directed RNA polymerase: Host endoplasmic reticulum membrane; Single-pass type I membrane protein (Potential): O92972
• Total number of polymer chains: 2
• Total formula weight: 129142.79

Authors

Lesburg, C.A.,Anilkumar, G.N. (deposition date: 2011-06-22, release date: 2011-08-31, Last modification date: 2024-02-28)

• Primary citation: Anilkumar, G.N.,Lesburg, C.A.,Selyutin, O.,Rosenblum, S.B.,Zeng, Q.,Jiang, Y.,Chan, T.Y.,Pu, H.,Vaccaro, H.,Wang, L.,Bennett, F.,Chen, K.X.,Duca, J.,Gavalas, S.,Huang, Y.,Pinto, P.,Sannigrahi, M.,Velazquez, F.,Venkatraman, S.,Vibulbhan, B.,Agrawal, S.,Butkiewicz, N.,Feld, B.,Ferrari, E.,He, Z.,Jiang, C.K.,Palermo, R.E.,McMonagle, P.,Huang, H.C.,Shih, N.Y.,Njoroge, G.,Kozlowski, J.A.; I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.; Bioorg.Med.Chem.Lett., 21:5336-5341, 2011; PubMed: 21840715; DOI: 10.1016/j.bmcl.2011.07.021

Experimental method

X-RAY DIFFRACTION (2.5 Å)