Structure of PDB 4ju1 Chain B Binding Site BS03

Receptor Information

>4ju1 Chain B (length=560) Species: 420174 (Hepatitis C virus isolate HC-J4)

SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPG
RKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEF
LVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAI
RSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAAC
RAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDP
PQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHT
PINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYS
IEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHR
ARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVA
GYSGGDIYHS

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4ju1 Chain B Residue 604

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ju1 Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): D220 T221
• Binding residue (residue number reindexed from 1): D217 T218
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.21.98: hepacivirin.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0003968 RNA-dependent RNA polymerase activity

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:4ju1, PDBe:4ju1, PDBj:4ju1
• PDBsum: 4ju1
• PubMed: 23773186
• UniProt: O92972|POLG_HCVJ4 Genome polyprotein