3CJ4

Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments

Summary for 3CJ4

• Entry DOI: 10.2210/pdb3cj4/pdb
• Related: 3CIZ 3CJ0 3CJ2 3CJ3 3CJ5
• Descriptor: RNA-directed RNA polymerase, NICKEL (II) ION, 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid, ... (4 entities in total)
• Functional Keywords: drug discovery, hcv ns5b, fragment based, acetylation, apoptosis, atp-binding, capsid protein, cytoplasm, endoplasmic reticulum, envelope protein, fusion protein, glycoprotein, helicase, host-virus interaction, hydrolase, interferon antiviral system evasion, lipid droplet, lipoprotein, membrane, metal-binding, mitochondrion, multifunctional enzyme, nucleotide-binding, nucleotidyltransferase, nucleus, oncogene, palmitate, phosphoprotein, protease, ribonucleoprotein, rna replication, rna-binding, rna-directed rna polymerase, secreted, serine protease, sh3-binding, thiol protease, transcription, transcription regulation, transferase, transmembrane, ubl conjugation, viral nucleoprotein, virion, zinc
• Biological source: Hepatitis C virus subtype 1b
• Cellular location: Core protein p21: Host endoplasmic reticulum membrane; Single-pass membrane protein. 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): P26663
• Total number of polymer chains: 2
• Total formula weight: 129293.27

Authors

Antonysamy, s.s. (deposition date: 2008-03-12, release date: 2008-04-15, Last modification date: 2024-02-21)

• Primary citation: Antonysamy, S.S.,Aubol, B.,Blaney, J.,Browner, M.F.,Giannetti, A.M.,Harris, S.F.,Hebert, N.,Hendle, J.,Hopkins, S.,Jefferson, E.,Kissinger, C.,Leveque, V.,Marciano, D.,McGee, E.,Najera, I.,Nolan, B.,Tomimoto, M.,Torres, E.,Wright, T.; Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.; Bioorg.Med.Chem.Lett., 18:2990-2995, 2008; PubMed: 18400495; DOI: 10.1016/j.bmcl.2008.03.056

Experimental method

X-RAY DIFFRACTION (2.07 Å)