Structure of PDB 6j0g Chain C Binding Site BS01

Receptor Information
>6j0g Chain C (length=189) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAYHEWKMALFKPADVILDPDTANAILLVSEDQRSVQRAEEPRDLPDNP
ERFEWHYCVLGCENFTSGRHYWEVEVGDRKEWHIGVCSKNVERKKGWVKM
TPENGYWTMGLTDGNKYRALTEPRTNLKLPEPPRKVGIFLDYETGEISFY
NATDGSHIYTFPHASFSEPLYPVFRILTLEPTALTICPI
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 chain6j0g Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6j0g A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H351 Y352 K394 R413 R419 R470 L472
Binding residue
(residue number reindexed from 1)		H56 Y57 K99 R118 R124 R175 L177
Annotation score1
Binding affinityMOAD: Kd=2.3uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6j0g, PDBe:6j0g, PDBj:6j0g
PDBsum6j0g
PubMed30902636
UniProtO00478|BT3A3_HUMAN Butyrophilin subfamily 3 member A3 (Gene Name=BTN3A3)

[Back to BioLiP]