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Structure of PDB 3rug Chain C Binding Site BS01

Receptor Information
>3rug Chain C (length=285) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGK
LSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMY
PGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTS
ATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSGHRQLVCHV
SGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAG
LACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNH
Ligand information
Ligand IDDB6
InChIInChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11+,18-17+/t36-,37+,38+,40-,41+,42-,43+,44-/m0/s1
InChIKeyWSXMIFGRYXQZQZ-IHVNXUITSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC/C=C/C/C=C/CCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)O)O
CACTVS 3.370CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C\C\C=C\CCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O
CACTVS 3.370CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC
FormulaC44 H83 N O9
Name(11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
ChEMBL
DrugBank
ZINCZINC000098208790
PDB chain3rug Chain C Residue 303 [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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PDB3rug A semi-invariant V(alpha)10(+) T cell antigen receptor defines a population of natural killer T cells with distinct glycolipid antigen-recognition properties
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C12 S28 F70 Y73 S76 D80 L84 L100 V118 F120 W133 W142 D153 G155 T156
Binding residue
(residue number reindexed from 1)		C5 S21 F63 Y66 S69 D73 L77 L93 V111 F113 W126 W135 D146 G148 T149
Annotation score1
Binding affinityMOAD: Kd=4.4uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3rug, PDBe:3rug, PDBj:3rug
PDBsum3rug
PubMed21666690
UniProtP11609|CD1D1_MOUSE Antigen-presenting glycoprotein CD1d1 (Gene Name=Cd1d1)

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