Structure of PDB 3o9w Chain A Binding Site BS02

Receptor Information
>3o9w Chain A (length=274) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQ
GKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCE
MYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQG
TSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQ
LVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEA
GEEAGLACRVKHSSLGGQDIILYW
Ligand information
Ligand ID1O2
InChIInChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1
InChIKeyJBZBYHKCRFIXBI-BNOJPGAFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.352CCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.352CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 11.02O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC
FormulaC43 H80 O10
Name(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate;
1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-glycerol
ChEMBL
DrugBank
ZINCZINC000058650288
PDB chain3o9w Chain A Residue 507 [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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PDB3o9w The V alpha 14 invariant natural killer T cell TCR forces microbial glycolipids and CD1d into a conserved binding mode.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S28 F70 Y73 F77 D80 V118 W133 L143 D153 G155 T156 L163
Binding residue
(residue number reindexed from 1)		S23 F65 Y68 F72 D75 V113 W128 L138 D148 G150 T151 L158
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3o9w, PDBe:3o9w, PDBj:3o9w
PDBsum3o9w
PubMed20921281
UniProtP11609|CD1D1_MOUSE Antigen-presenting glycoprotein CD1d1 (Gene Name=Cd1d1)

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