Structure of PDB 8c6d Chain A Binding Site BS01

Receptor Information

>8c6d Chain A (length=240) Species: 39054 (Enterovirus A71)

TSDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLEGTTNPNGYA
NWDIDITGCAQMRRKVELFTYMRFDAEFTFVACTPTGQVVPQLLQYMFVP
PGAPIPESRESLAWQTATNPSVFVKLTDPPAQVSVPFMSPASAYQWFYDG
YPTFGEHKQEKDLEYGACPNNMMGTFSVRTVGSSKSKYALVVRIYMRMKH
VRAWIPRPMRNQNYLFKANPNYAGDSIKPTGTSRNAITTL

Ligand information

• Ligand ID: SQS
• InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
• InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC=CC(C(CO)N)O
  CACTVS 3.370: CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO
  ACDLabs 12.01: OCC(N)C(O)/C=C/CCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
  CACTVS 3.370: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
• Formula: C18 H37 N O2
• Name: (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol;
  D-Sphingosine
• ChEMBL: CHEMBL67166
• DrugBank: DB03203
• ZINC: ZINC000008195650
• PDB chain: 8c6d Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8c6d Production of antigenically stable enterovirus A71 virus-like particles in Pichia pastoris as a vaccine candidate.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): I111 D112 I113 F135 F137 Y153 F155 P177 V179 V192 M195 Y201 W203 N228 F233
• Binding residue (residue number reindexed from 1): I54 D55 I56 F78 F80 Y96 F98 P120 V122 V135 M138 Y144 W146 N171 F176
• Annotation score: 1

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.

External links

• PDB: RCSB:8c6d, PDBe:8c6d, PDBj:8c6d
• PDBsum: 8c6d
• PubMed: 36778240
• UniProt: Q66479|POLG_HE71M Genome polyprotein