Structure of PDB 3w68 Chain B Binding Site BS01

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 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 chain3w68 Chain B Residue 301 [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)		V132 S136 S140 F158 F187
Binding residue
(residue number reindexed from 1)		V110 S114 S118 F136 F165
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:3w68, PDBe:3w68, PDBj:3w68
PDBsum3w68
PubMed23599266
UniProtQ8BWP5|TTPA_MOUSE Alpha-tocopherol transfer protein (Gene Name=Ttpa)

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