Structure of PDB 3w68 Chain A Binding Site BS03

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 303 [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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PDB3w68 Impaired alpha-TTP-PIPs interaction underlies familial vitamin E deficiency
Resolution2.05 Å
Binding residue
(original residue number in PDB)		K190 R192 T215 K217 R221
Binding residue
(residue number reindexed from 1)		K166 R168 T191 K193 R197
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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