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Receptor Information

>2gvf Chain A (length=183) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCI
NGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCT
CGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAG
HAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS

Ligand ID

NHN

InChI

InChI=1S/C42H56N6O9/c1-4-12-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-14-7-5-8-15-28)44-39(52)33-24-31-26-48(33)42(55)37(29-16-9-6-10-17-29)45-34(49)20-19-27-13-11-18-30(23-27)56-21-22-57-31/h5,7-8,11,13-15,18,23,29,31-33,36-37H,4,6,9-10,12,16-17,19-22,24-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32+,33+,36+,37+/m1/s1

InChIKey

RJPSYFVTRHPRGV-HVHRWFTHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2CC3CN2C(=O)[C@@H](NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5
CACTVS 3.341	CCC[CH](NC(=O)[CH]1C[CH]2CN1C(=O)[CH](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c5ccccc5
OpenEye OEToolkits 1.5.0	CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2CC3CN2C(=O)C(NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5
ACDLabs 10.04	O=C(N(C)C)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C2N3C(=O)C(NC(=O)CCc4cccc(OCCOC(C2)C3)c4)C5CCCCC5)CCC
CACTVS 3.341	CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5

Formula

C42 H56 N6 O9

Name

PDB chain

2gvf Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2gvf P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	Q41 T42 H57 I132 K136 G137 S139 R155 A156 A157 C159 D168
Binding residue (residue number reindexed from 1)	Q43 T44 H59 I134 K138 G139 S141 R157 A158 A159 C161 D170
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.60,Ki=25nM

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.

	Molecular Function
GO:0008236	serine-type peptidase activity

	Biological Process
GO:0006508	proteolysis
GO:0019087	transformation of host cell by virus

PDB	RCSB:2gvf, PDBe:2gvf, PDBj:2gvf
PDBsum	2gvf
PubMed	16730985
UniProt	P26664\|POLG_HCV1 Genome polyprotein

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Structure of PDB 2gvf Chain A Binding Site BS04