Structure of PDB 3w67 Chain A Binding Site BS01

Receptor Information
>3w67 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 IDVIV
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKeyGVJHHUAWPYXKBD-IEOSBIPESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
ACDLabs 10.04Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
CACTVS 3.341CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC29 H50 O2
Name(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
ChEMBLCHEMBL47
DrugBankDB00163
ZINCZINC000004095858
PDB chain3w67 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w67 Impaired alpha-TTP-PIPs interaction underlies familial vitamin E deficiency
Resolution2.61 Å
Binding residue
(original residue number in PDB)		F133 S140 F158 F187
Binding residue
(residue number reindexed from 1)		F109 S116 F134 F163
Annotation score4
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
View graph for
Cellular Component
External links
PDB RCSB:3w67, PDBe:3w67, PDBj:3w67
PDBsum3w67
PubMed23599266
UniProtQ8BWP5|TTPA_MOUSE Alpha-tocopherol transfer protein (Gene Name=Ttpa)

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