Brand  (β version)

PDB ID: 4EO6

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Ligands
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0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid PoSSuM
Non-standard Residues
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Structure summary

Code : 4EO6   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/TRANSFERASE INHIBITOR
Title : HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres
Release Data : 2012-06-27
Compound :
mol_id molecule chains synonym
1 RNA-directed RNA polymerase A,B NS5B, p68
ec: 2.7.7.48
fragment: UNP residues 2422-2989
mutation: T329V, V338A, R544Q
Source :
mol_id organism_scientific organism_common expression_system
1 Hepatitis C virus (isolate BK)  (taxid:11105) HCV Escherichia coli  (taxid:562)
strain: BK
gene: NS5B
Authors : Appleby, T.C., Canales, E., Watkins, W.J.
Keywords : HCV, NS5B, RNA, RNA polymerase, polymerase inhibitor, Thumb Site 2 inhibitor, RNA-Dependent RNA Polymerase, TRANSFERASE-TRANSFERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.791 Å )
Citation :

Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors.

Canales, E.,Carlson, J.S.,Appleby, T.  et al.
(2012)  Bioorg.Med.Chem.Lett.  22 : 4288 - 4292

PubMed: 22664130
DOI: 10.1016/j.bmcl.2012.05.025

Reaction

Chain : A, B
UniProt : P26663 (POLG_HCVBK)
Reaction: EC: Evidence:
Physiological Direction:
[Serine protease/helicase NS3]
Hydrolysis of four peptide bonds in the viral precursor polyprotein, commonly with Asp or Glu in the P6 position, Cys or Thr in P1 and Ser or Ala in P1'. 		3.4.21.98 UniProtKB:P27958
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[Serine protease/helicase NS3]
a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'- diphosphate + H(+) + phosphate 		3.6.1.15 UniProtKB:P27958
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[Serine protease/helicase NS3]
ATP + H2O = ADP + H(+) + phosphate 		3.6.4.13 UniProtKB:P27958
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[RNA-directed RNA polymerase]
a ribonucleoside 5'-triphosphate + RNA(n) = diphosphate + RNA(n+1) 		2.7.7.48 PROSITE-ProRule:PRU00539, PubMed:20194503, PubMed:9343198
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