4DRU

HCV NS5B in complex with macrocyclic INDOLE INHIBITOR

Summary for 4DRU

• Entry DOI: 10.2210/pdb4dru/pdb
• Descriptor: RNA-directed RNA polymerase, 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide, SULFATE ION, ... (5 entities in total)
• Functional Keywords: hcv polymerase, macrocycle inhibitor, thumb domain, transferase-inhibitor complex, transferase/inhibitor
• Biological source: Hepatitis C virus (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: 127909.78

Authors

Cummings, M.D.,Vendeville, S. (deposition date: 2012-02-17, release date: 2012-04-18, Last modification date: 2024-02-28)

• Primary citation: Cummings, M.D.,Lin, T.I.,Hu, L.,Tahri, A.,McGowan, D.,Amssoms, K.,Last, S.,Devogelaere, B.,Rouan, M.C.,Vijgen, L.,Berke, J.M.,Dehertogh, P.,Fransen, E.,Cleiren, E.,van der Helm, L.,Fanning, G.,Van Emelen, K.,Nyanguile, O.,Simmen, K.,Raboisson, P.,Vendeville, S.; Structure-based macrocyclization yields hepatitis C virus NS5B inhibitors with improved binding affinities and pharmacokinetic properties.; Angew.Chem.Int.Ed.Engl., 51:4637-4640, 2012; PubMed: 22473861; DOI: 10.1002/anie.201200110

Experimental method

X-RAY DIFFRACTION (2.1 Å)