Structure of PDB 8jye Chain A Binding Site BS01

Receptor Information
>8jye Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTFLHAVDVVLDPDTAHPDLFLSEDRRSVRRCPFRHLGESVPDNPERFDS
QPCVLGRESFASGKHYWEVEVENVIEWTVGVCRDSVERKGEVLLIPQNGF
WTLEMHKGQYRAVSSPDRILPLKESLCRVGVFLDYEAGDVSFYNMRDRSH
IYTCPRSAFSVPVRPFFRLGCEDSPIFICPALTGANGVTVPEEGLTLHRV
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)		G508 T510
Binding residue
(residue number reindexed from 1)		G187 T189
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8jye, PDBe:8jye, PDBj:8jye
PDBsum8jye
PubMed37674084
UniProtQ7KYR7|BT2A1_HUMAN Butyrophilin subfamily 2 member A1 (Gene Name=BTN2A1)

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