Brand  (β version)

PDB ID: 3U4R

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Ligands
Code Name Style Show Link
08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1h-indole-2-carboxamide PoSSuM
Non-standard Residues
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Structure summary

Code : 3U4R   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/TRANSFERASE INHIBITOR
Title : Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
Release Data : 2011-12-07
Compound :
mol_id molecule chains synonym
1 RNA-directed RNA polymerase A,B NS5B RNA-dependent RNA polymerase, p68
ec: 2.7.7.48
fragment: UNP residues 2420-2989
Source :
mol_id organism_scientific organism_common expression_system
1 Hepatitis C virus  (taxid:420174) HCV Escherichia coli  (taxid:562)
strain: HC-J4
gene: NS5B
Authors : Anilkumar, G.N., Selyutin, O., Rosenblum, S.B., Zeng, Q., Jiang, Y., Chan, T.-Y., Pu, H., Wang, L., Bennett, F., Chen, K.X., Lesburg, C.A., Duca, J.S., Gavalas, S., Huang, Y., Pinto, P., Sannagrahi, M., Velazquez, F., Venkataraman, S., Vilbubhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Huang, H.-C., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
Keywords : nucleotidyl transfer, TRANSFERASE-TRANSFERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.00 Å )
Citation :

II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.

Anilkumar, G.N.,Selyutin, O.,Rosenblum, S.B.  et al.
(2012)  Bioorg.Med.Chem.Lett.  22 : 713 - 717

PubMed: 22104146
DOI: 10.1016/j.bmcl.2011.10.041

Reaction

Chain : A, B
UniProt : O92972 (POLG_HCVJ4)
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
-
[Serine protease/helicase NS3]
a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'- diphosphate + phosphate + H(+) 		3.6.1.15 UniProtKB:P27958
-
[Serine protease/helicase NS3]
ATP + H2O = ADP + phosphate + H(+) 		3.6.4.13 UniProtKB:P27958
-
[RNA-directed RNA polymerase]
RNA(n) + a ribonucleoside 5'-triphosphate = RNA(n+1) + diphosphate 		2.7.7.48 PROSITE-ProRule:PRU00539
-
Cofactor: Evidence: Note:
Zn(2+) ECO:0000269 | PubMed:17239391
Activity of protease NS2 is dependent on zinc ions and completely inhibited by EDTA. This is probably due to the fact that NS2 protease activity needs NS3 N-terminus that binds a zinc atom (active region NS2-3).
Mg(2+) ECO:0000269 | PubMed:17239391
ECO:0000250 | UniProtKB:Q9WMX2
Binds 1 zinc ion, which has a structural role (PubMed:17239391). The magnesium ion is essential for the helicase activity (By similarity).
Mg(2+) ECO:0000250 | UniProtKB:P26663
Binds 2 magnesium ion that constitute a dinuclear catalytic metal center.