2I1R

Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure

Summary for 2I1R

• Entry DOI: 10.2210/pdb2i1r/pdb
• Related: 2HWH 2HWI
• Descriptor: RNA-directed RNA polymerase (NS5B) (P68), (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE (3 entities in total)
• Functional Keywords: hcv, ns5b, viral rna-directed rna polymerase, rdrp, allosteric inhibitor, hcv inhibitor complex, transferase
• Biological source: Hepatitis C virus
• 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: 128823.48

Authors

Yao, N.,Yan, S. (deposition date: 2006-08-14, release date: 2006-10-31, Last modification date: 2024-02-21)

• Primary citation: Yan, S.,Larson, G.,Wu, J.Z.,Appleby, T.,Ding, Y.,Hamatake, R.,Hong, Z.,Yao, N.; Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure.; Bioorg.Med.Chem.Lett., 17:63-67, 2007; PubMed: 17049849; DOI: 10.1016/j.bmcl.2006.09.095

Experimental method

X-RAY DIFFRACTION (2.2 Å)