Structure of PDB 3w68 Chain A Binding Site BS02

Receptor Information
>3w68 Chain A (length=251) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPGLAELRRRVQEAGVPQTPQPLTDAFLLRFLRARDFDLDLAWRLMKNYY
KWRAECPELSADLRPRSILGLLKAGYHGVLRSRDSTGSRVLIYRIAYWDP
KVFTAYDVFRVSLITSELIVQEVETQRNGVKAIFDLEGWQVSHAFQITPS
VAKKIAAVLTDSFPLKVRGIHLINEPVIFHAVFSMIKPFLTEKIKDRIHL
HGNNYKSSMLQHFPDILPREYGGKEFSMEDICQEWTNFIMKSEDYLSSIS
E
Ligand information
Ligand ID4PT
InChIInChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
InChIKeyJPQZDANYJXWKKH-UASGXTILSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC(O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
ACDLabs 10.04O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
OpenEye OEToolkits 1.5.0CCCC(O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CCC[C@@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.341CCCC(O)O[C@H](COC(=O)CCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O
FormulaC17 H36 O22 P4
Name(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE;
DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain3w68 Chain A 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 K211
Binding residue
(residue number reindexed from 1)		S184 K187
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
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Biological Process
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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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