Structure of PDB 1rgq Chain B Binding Site BS04

Receptor Information
>1rgq Chain B (length=186) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATC
INGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPC
TCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPA
GHAVGLFRAAVCTRGVTKAVDFIPVENLETTMRSGS
Ligand information
Ligand IDAKP
InChIInChI=1S/C41H60N7O13P/c1-6-11-33(41(56,57)40(55)46-31(39(53)54)22-27-14-16-28(17-15-27)61-62(58,59)60)47-35(49)30(21-26-12-9-8-10-13-26)45-38(52)34(25(5)7-2)48-36(50)29(20-24(3)4)44-37(51)32-23-42-18-19-43-32/h6,14-19,23-26,29-31,33-34,56-57H,1,7-13,20-22H2,2-5H3,(H,44,51)(H,45,52)(H,46,55)(H,47,49)(H,48,50)(H,53,54)(H2,58,59,60)/t25-,29-,30-,31-,33-,34-/m0/s1
InChIKeyNANINTGNSYDVAR-PBWGIQFFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(C(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cnccn3
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC=C)C(C(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)C(CC(C)C)NC(=O)c3cnccn3
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC=C)C(O)(O)C(=O)N[CH](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(O)(O)C(=O)NC(C(=O)O)Cc1ccc(OP(=O)(O)O)cc1)C\C=C)CC2CCCCC2)C(C)CC)CC(C)C)c3nccnc3
CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC=C)C(O)(O)C(=O)N[C@@H](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O
FormulaC41 H60 N7 O13 P
NameN-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000150342050
PDB chain1rgq Chain B Residue 194 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1rgq Hepatitis C NS3 protease inhibition by peptidyl-alpha-ketoamide inhibitors: kinetic mechanism and structure.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q44 T45 H60 I135 L138 K139 G140 S142 R158 A159 A160 V161 C162
Binding residue
(residue number reindexed from 1)		Q44 T45 H60 I135 L138 K139 G140 S142 R158 A159 A160 V161 C162
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H60 D84 G140 S142
Catalytic site (residue number reindexed from 1) H60 D84 G140 S142
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rgq, PDBe:1rgq, PDBj:1rgq
PDBsum1rgq
PubMed14984200
UniProtP27958|POLG_HCV77 Genome polyprotein

[Back to BioLiP]