Structure of PDB 2oc1 Chain A

Receptor sequence

>2oc1A (length=183)

MGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCI
NGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCT
CGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAG
HAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS

3D structure

• 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.
• Chain: A
• Resolution: 2.7 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	peptide	A	T4 A5 Y6 A7 Q8 Q9 T10 R11 T19 S20 E30 E32 V33 Q34 I35 V36 S37 R62 T63 I64 R92 R109	T6 A7 Y8 A9 Q10 Q11 T12 R13 T21 S22 E32 E34 V35 Q36 I37 V38 S39 R64 T65 I66 R94 R111
BS02	peptide	A	T4 A5 Y6 A7	T6 A7 Y8 A9
BS03	ZN	A	C97 C99 C145	C99 C101 C147
BS04	HU2	A	Q41 T42 H57 R109 I132 K136 G137 S139 R155 A156 A157 D168	Q43 T44 H59 R111 I134 K138 G139 S141 R157 A158 A159 D170	PDBbind-CN: -logKd/Ki=5.37,Ki=4.3uM

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