Structure of PDB 3tvm Chain A Binding Site BS02

Receptor Information
>3tvm Chain A (length=268) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQ
GKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCE
MYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQG
TSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSHRQLVC
HVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDGEEAGL
ACRVKHSSLGGQDIILYW
Ligand information
Ligand ID07P
InChIInChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1
InChIKeyBCHXWZQXEKOXKQ-IYKQKVLOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCC[CH]2C[CH]2CCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O
ACDLabs 12.01O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
FormulaC55 H107 N O8
NameN-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide;
SMC124
ChEMBL
DrugBank
ZINCZINC000096095292
PDB chain3tvm Chain A Residue 286 [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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PDB3tvm Glycolipids that Elicit IFN-gama-Biased Responses from Natural Killer T Cells
Resolution2.8 Å
Binding residue
(original residue number in PDB)		C12 S28 F70 Y73 S76 D80 V118 W133 D153 T156 C168 F171
Binding residue
(residue number reindexed from 1)		C7 S23 F65 Y68 S71 D75 V113 W128 D148 T151 C163 F166
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3tvm, PDBe:3tvm, PDBj:3tvm
PDBsum3tvm
PubMed22195564
UniProtP11609|CD1D1_MOUSE Antigen-presenting glycoprotein CD1d1 (Gene Name=Cd1d1)

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