Structure of PDB 8ize Chain A Binding Site BS01

Receptor Information
>8ize Chain A (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAYNEWKKALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPE
RFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTP
ENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNA
VDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPA
Ligand information
Ligand IDS9R
InChIInChI=1S/C6H14O8P2/c1-2-6(5-7)3-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+
InChIKeyDIWVCVDIGMPHFB-ZZXKWVIFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.7CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
CACTVS 3.385CCC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
FormulaC6 H14 O8 P2
Name[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8ize Chain A Residue 502 [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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PDB8ize Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H351 Y352 W391 R412 R418 R469 L471
Binding residue
(residue number reindexed from 1)		H55 Y56 W95 R116 R122 R173 L175
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8ize, PDBe:8ize, PDBj:8ize
PDBsum8ize
PubMed37674084
UniProtO00481|BT3A1_HUMAN Butyrophilin subfamily 3 member A1 (Gene Name=BTN3A1)

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