Structure of PDB 8ayx Chain A Binding Site BS01

Receptor Information

>8ayx Chain A (length=235) Species: 12086 (Poliovirus 3)

QRRSRSESTIESFFARGACVAIIEVDNEEPTTRAQKLFAMWRITYKDTVQ
LRRKLEFFTYSRFDMELTFVVTANFTNTNNGHALNQVYQIMYIPPGAPTP
KSWDDYTWQTSSNPSIFYTYGAAPARISVPYVGLANAYSHFYDGFAKVPL
KTDANDQIGDSLYSAMTVDDFGVLAIRVVNDHNPTKVTSKVRIYMKPKHV
RVWCPRPPRAVPYYGPGVDYKDNLNPLSEKGLTTY

Ligand information

• Ligand ID: YM2
• InChI: InChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1
• InChIKey: IRYPPICIQPYQGY-YSRPOPIVSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccncc3
  OpenEye OEToolkits 1.9.2: CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3
  CACTVS 3.385: CCO\N=C\c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3)cc1
  CACTVS 3.385: CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1
  ACDLabs 12.01: O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
• Formula: C23 H30 N4 O3
• Name: 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE
• ZINC: ZINC000035968648
• PDB chain: 8ayx Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ayx A conserved glutathione binding site in poliovirus is a target for antivirals and vaccine stabilisation.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y110 K111 M130 L132 Y157 P179 S180 I192 V194 Y203 F236
• Binding residue (residue number reindexed from 1): Y45 K46 M65 L67 Y92 P114 S115 I127 V129 Y138 F171
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

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