Structure of PDB 2q7y Chain A Binding Site BS01

Receptor Information
>2q7y Chain A (length=269) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQG
KLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEM
YPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGT
SATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPGHRQLVCHV
SGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAG
LACRVKHSSLGGQDIILYW
Ligand information
Ligand IDIGC
InChIInChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29?,30+,31+,33?,34-,35?,36+,37?,38+,39+,40+,41-,42+,43?,44-/m0/s1
InChIKeyRWHPBLFPAUXKDB-WOYQYECOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)NC(=O)CCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OC3OC(CO)C(O)C(O)C3O)[CH]2O)[CH](O)[CH]1O)NC(=O)CCCCCCC
CACTVS 3.385CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
OpenEye OEToolkits 1.7.5CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)NC(=O)CCCCCCC)O
ACDLabs 10.04O=C(NC(COC3OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC
FormulaC44 H81 N O18
NameN-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-H YDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE;
ISOGLOBOTRIHEXOSYLCERAMIDE
ChEMBL
DrugBank
ZINC
PDB chain2q7y Chain A Residue 601 [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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PDB2q7y Crystal Structures of Mouse CD1d-iGb3 Complex and its Cognate Valpha14 T Cell Receptor Suggest a Model for Dual Recognition of Foreign and Self Glycolipids.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y73 F77 D80 L84 W133 W142 D153 T156
Binding residue
(residue number reindexed from 1)		Y67 F71 D74 L78 W127 W136 D147 T150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,Kd=50uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2q7y, PDBe:2q7y, PDBj:2q7y
PDBsum2q7y
PubMed18295796
UniProtP11609|CD1D1_MOUSE Antigen-presenting glycoprotein CD1d1 (Gene Name=Cd1d1)

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