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BioLiP

Structure of PDB 1vba Chain 1 Binding Site BS01

Receptor Information
>1vba Chain 1 (length=279) Species: 12088 (Poliovirus type 3 (strains P3/LEON/37 AND P3/LEON 12A[1]B)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDSLPDTKASGPAHSKEVPALTAVETGATNPLAPSDTVQTRHVVQRRSRS
ESTIESFFARGACVAIIEVDNEQPTTRAQKLFAMWRITYKDTVQLRRKLE
FFTYSRFDMEFTFVVTANFTNANNGHALNQVYQIMYIPPGAPTPKSWDDY
TWQTSSNPSIFYTYGAAPARISVPYVGLANAYSHFYDGFAKVPLKTDAND
QIGDSLYSAMTVDDFGVLAVRVVNDHNPTKVTSKVRIYMKPKHVRVWCPR
PPRAVPYYGPGVDYRNNLDPLSEKGLTTY
Ligand information
Ligand IDJ78
InChIInChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
InChIKeyUEIUDEUUVLYRFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)c1ccc(cc1)OCCCC2CCN(CC2)c3ccc(nn3)C
CACTVS 3.341CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C)nn3)cc1
ACDLabs 10.04O=C(OCC)c3ccc(OCCCC2CCN(c1nnc(cc1)C)CC2)cc3
FormulaC22 H29 N3 O3
Name(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE;
R78206
ChEMBL
DrugBankDB08013
ZINC
PDB chain1vba Chain 1 Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1vba Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I110 Y112 M132 F134 Y159 P181 I183 I194 V196 Y205 F238 L241
Binding residue
(residue number reindexed from 1)		I87 Y89 M109 F111 Y136 P158 I160 I171 V173 Y182 F215 L218
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity

View graph for
Molecular Function
External links
PDB RCSB:1vba, PDBe:1vba, PDBj:1vba
PDBsum1vba
PubMed7820548
UniProtP03302|POLG_POL3L Genome polyprotein

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