Structure of PDB 6j06 Chain C Binding Site BS01

Receptor Information
>6j06 Chain C (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 ID99C
InChIInChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+
InChIKeyUZMNPEQMXYMHTH-WUXMJOGZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
ACDLabs 12.01OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
CACTVS 3.385Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
CACTVS 3.385Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1
FormulaC12 H18 O8 P2
Name(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINC
PDB chain6j06 Chain A Residue 501 [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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PDB6j06 A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		E337 P338
Binding residue
(residue number reindexed from 1)		E41 P42
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6j06, PDBe:6j06, PDBj:6j06
PDBsum6j06
PubMed30902636
UniProtO00481|BT3A1_HUMAN Butyrophilin subfamily 3 member A1 (Gene Name=BTN3A1)

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