Structure of PDB 3w68 Chain B Binding Site BS02

Receptor Information
>3w68 Chain B (length=253) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLQPGLAELRRRVQEAGVPQTPQPLTDAFLLRFLRARDFDLDLAWRLMKN
YYKWRAECPELSADLRPRSILGLLKAGYHGVLRSRDSTGSRVLIYRIAYW
DPKVFTAYDVFRVSLITSELIVQEVETQRNGVKAIFDLEGWQVSHAFQIT
PSVAKKIAAVLTDSFPLKVRGIHLINEPVIFHAVFSMIKPFLTEKIKDRI
HLHGNNYKSSMLQHFPDILPREYGGKEFSMEDICQEWTNFIMKSEDYLSS
ISE
Ligand information
Ligand IDPBU
InChIInChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-15-12(20)13(21)16(34-37(23,24)25)17(14(15)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13+,14+,15-,16-,17-/m1/s1
InChIKeyDHAFWWKSHUBGAH-BXJBXBQISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
OpenEye OEToolkits 1.7.6CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC
ACDLabs 12.01O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCC
CACTVS 3.385CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
OpenEye OEToolkits 1.7.6CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC
FormulaC17 H33 O19 P3
Name(2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE;
di-butanoyl L-alpha-phosphatidyl-D-myo-inositol 4,5-bisphosphate;
di-C4-PIP2
ChEMBL
DrugBank
ZINCZINC000058638376
PDB chain3w68 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w68 Impaired alpha-TTP-PIPs interaction underlies familial vitamin E deficiency
Resolution2.05 Å
Binding residue
(original residue number in PDB)		S208 M209 K211
Binding residue
(residue number reindexed from 1)		S186 M187 K189
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005546 phosphatidylinositol-4,5-bisphosphate binding
GO:0008289 lipid binding
GO:0008431 vitamin E binding
GO:0043325 phosphatidylinositol-3,4-bisphosphate binding
GO:0120013 lipid transfer activity
Biological Process
GO:0001890 placenta development
GO:0001892 embryonic placenta development
GO:0009636 response to toxic substance
GO:0042360 vitamin E metabolic process
GO:0051180 vitamin transport
GO:0090212 negative regulation of establishment of blood-brain barrier
GO:0120009 intermembrane lipid transfer
GO:1900223 positive regulation of amyloid-beta clearance
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3w68, PDBe:3w68, PDBj:3w68
PDBsum3w68
PubMed23599266
UniProtQ8BWP5|TTPA_MOUSE Alpha-tocopherol transfer protein (Gene Name=Ttpa)

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