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Receptor Information

>8ayy Chain A (length=235) Species: 12086 (Poliovirus 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QRRSRSESTIESFFARGACVAIIEVDNEEPTTRAQKLFAMWRITYKDTVQ
LRRKLEFFTYSRFDMELTFVVTANFTNTNNGHALNQVYQIMYIPPGAPTP
KSWDDYTWQTSSNPSIFYTYGAAPARISVPYVGLANAYSHFYDGFAKVPL
KTDANDQIGDSLYSAMTVDDFGVLAIRVVNDHNPTKVTSKVRIYMKPKHV
RVWCPRPPRAVPYYGPGVDYKDNLNPLSEKGLTTY

Ligand ID

W11

InChI

InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

InChIKey

KQOXLKOJHVFTRN-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
CACTVS 3.341	Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1

Formula

C18 H18 F3 N3 O3

Name

3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE;
WIN63843

PDB chain

8ayy Chain A Residue 401 [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	8ayy A conserved glutathione binding site in poliovirus is a target for antivirals and vaccine stabilisation.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	I108 M130 L132 Y157 I181 Y203 F236
Binding residue (residue number reindexed from 1)	I43 M65 L67 Y92 I116 Y138 F171
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0005198	structural molecule activity

PDB	RCSB:8ayy, PDBe:8ayy, PDBj:8ayy
PDBsum	8ayy
PubMed	36434067
UniProt	Q84895

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Structure of PDB 8ayy Chain A Binding Site BS01