Structure of PDB 8jye Chain C Binding Site BS01

Receptor Information
>8jye Chain C (length=181) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPERFNWHYC
VLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTM
GLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIH
TFLDVSFSEALYPVFRILTLEPTALTICPAL
Ligand information
Ligand IDH6P
InChIInChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
InChIKeyMDSIZRKJVDMQOQ-GORDUTHDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(=CCOP(=O)(O)OP(=O)(O)O)CO
ACDLabs 12.01O=P(O)(O)OP(=O)(OC\C=C(/C)CO)O
CACTVS 3.370CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.2C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CO
CACTVS 3.370C\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O8 P2
Name(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
ChEMBLCHEMBL145233
DrugBank
ZINCZINC000008436838
PDB chain8jye Chain C Residue 504 [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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PDB8jye Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		W350 H351 Y352 W391 R412 R418 R469 L471
Binding residue
(residue number reindexed from 1)		W47 H48 Y49 W88 R109 R115 R166 L168
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8jye, PDBe:8jye, PDBj:8jye
PDBsum8jye
PubMed37674084
UniProtO00481|BT3A1_HUMAN Butyrophilin subfamily 3 member A1 (Gene Name=BTN3A1)

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