Structure of PDB 3tvm Chain E Binding Site BS02

Receptor Information
>3tvm Chain E (length=209) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQG
KLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEM
ASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATV
QMLLNDTCPLFVRGLLEAGKSDLEKQEWLSSVPLVCHVSGFYPKPVFLPN
ADETWYLQA
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 E 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)		I47 F70 Y73 S76 D80 L100 F120 V126 W133 D153 G155 T156 V160 C168
Binding residue
(residue number reindexed from 1)		I41 F64 Y67 S70 D74 L94 F110 V116 W123 D143 G145 T146 V150 C158
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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