Structure of PDB 1po2 Chain 1 Binding Site BS01

Receptor Information
>1po2 Chain 1 (length=283) Species: 12081 (Human poliovirus 1 Mahoney) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AATSRDALPNTEASGPTHSKEIPALTAVETGATNPLVPSDTVQTRHVVQH
RSRSESSIESFFARGACVTIMTVDNPASTTNKDKLFAVWKITYKDTVQLR
RKLEFFTYSRFDMELTFVVTANFTETNNGHALNQVYQIMYVPPGAPVPEK
WDDYTWQTSSNPSIFYTYGTAPARISVPYVGISNAYSHFYDGFSKVPLKD
QSAALGDSLYGAASLNDFGILAVRVVNDHNPTKVTSKIRVYLKPKHIRVW
CPRPPRAVAYYGPGVDYKDGTLTPLSTKDLTTY
Ligand information
Ligand IDJ77
InChIInChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
InChIKeyKCHIOGFOPPOUJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C
ACDLabs 10.04O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)CC2)cc3
CACTVS 3.341CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1
FormulaC21 H27 N3 O3
Name(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE;
R77975
ChEMBLCHEMBL298019
DrugBankDB08012
ZINCZINC000000538202
PDB chain1po2 Chain 1 Residue 0 [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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PDB1po2 Ligand-induced conformational changes in poliovirus-antiviral drug complexes.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I110 Y112 M132 L134 Y159 I194 V196 V199 Y205 F237 L240
Binding residue
(residue number reindexed from 1)		I91 Y93 M113 L115 Y140 I175 V177 V180 Y186 F218 L221
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:1po2, PDBe:1po2, PDBj:1po2
PDBsum1po2
PubMed15299887
UniProtP03300|POLG_POL1M Genome polyprotein

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