Brand  (β version)

PDB ID: 4NLD

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Ligands
Code Name Style Show Link
2N5 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide PoSSuM
2N7 (1ar,12bs)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1r,5s)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[D]indolo[2,1-a][2]benzazepine-5-carboxamide PoSSuM
SO4 Sulfate ion PoSSuM
BOG Octyl beta-D-glucopyranoside PoSSuM
Non-standard Residues
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Structure summary

Code : 4NLD   PDBj   RCSB PDB   PDBe
Header : transferase/transferase INHIBITOR
Title : Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[D]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
Release Data : 2014-03-19
Compound :
mol_id molecule chains synonym
1 RNA-directed RNA polymerase A NS5B, p68
ec: 2.7.7.48
fragment: UNP Residues 2420-2992
Source :
mol_id organism_scientific organism_common expression_system
1 Hepatitis C virus  (taxid:333284) HCV Escherichia coli  (taxid:469008)
strain: Bartenschlager
gene: NS5B
expression_system_strain: BL21(DE3) STAR
expression_system_vector_type: PLASMID
expression_system_plasmid: pET21b
Authors : Sheriff, S.
Keywords : NS5B, polymerase, HCV, hepatitis C virus, fingers, palm, thumb, transferase/transferase inhibitor, polymerase/polymerase inhibitor, transferase-transferase INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.7500 Å )
Citation :

Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.

Gentles, R.G.,Ding, M.,Bender, J.A.  et al.
(2014)  J.Med.Chem.  57 : 1855 - 1879

PubMed: 24397558
DOI: 10.1021/jm4016894

Reaction

Chain : A
UniProt : Q9WMX2 (POLG_HCVCO)
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 PubMed:27226535
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[Serine protease/helicase NS3]
ATP + H2O = ADP + H(+) + phosphate 		3.6.4.13 PubMed:27226535
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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
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