Structure of PDB 1po1 Chain 1 Binding Site BS01

Receptor Information
>1po1 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 IDJ80
InChIInChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
InChIKeyAQILFLLHLFBLLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2)cc3
OpenEye OEToolkits 1.5.0CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C
CACTVS 3.341CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1
FormulaC23 H31 N3 O3
Name(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE;
R80633
ChEMBL
DrugBankDB08014
ZINCZINC000006403741
PDB chain1po1 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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PDB1po1 Ligand-induced conformational changes in poliovirus-antiviral drug complexes.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T111 Y112 K113 M132 Y159 I183 I194 V196 V199 Y205 F237 L240
Binding residue
(residue number reindexed from 1)		T92 Y93 K94 M113 Y140 I164 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:1po1, PDBe:1po1, PDBj:1po1
PDBsum1po1
PubMed15299887
UniProtP03300|POLG_POL1M Genome polyprotein

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