Structure of PDB 2oc1 Chain A Binding Site BS01

Receptor Information

>2oc1 Chain A (length=183)

MGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCI
NGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCT
CGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAG
HAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS

Ligand information

>2oc1 Chain B (length=22) Species: 63746 (Hepatitis C virus (isolate H77))

KGSVVIVGRIVLSGKPAIIPKK

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2oc1 Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): T4 A5 Y6 A7 Q8 Q9 T10 R11 T19 S20 E30 E32 V33 Q34 I35 V36 S37 R62 T63 I64 R92 R109
• Binding residue (residue number reindexed from 1): T6 A7 Y8 A9 Q10 Q11 T12 R13 T21 S22 E32 E34 V35 Q36 I37 V38 S39 R64 T65 I66 R94 R111

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D81 G137 S139
• Catalytic site (residue number reindexed from 1): H59 D83 G139 S141
• 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:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis
• GO:0019087 transformation of host cell by virus

External links

• PDB: RCSB:2oc1, PDBe:2oc1, PDBj:2oc1
• PDBsum: 2oc1
• PubMed: 17444623
• UniProt: P27958|POLG_HCV77 Genome polyprotein