Structure of PDB 6bmh Chain A Binding Site BS01

Receptor Information
>6bmh Chain A (length=273) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFRCLQTSSFANISWSRTDSLILLGDLQTHRWSNDSAIISFTKPWSQG
KLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSTGCEM
YPGNASESFFHVAFQGKYAVRFRGTSWQRVLGAPSWLDLPIKVLNADQGT
SATVQTLLNDTWPQFARGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHLQL
VCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAG
EEAGLACRVKHSSLGGQDIILYW
Ligand information
Ligand IDF61
InChIInChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1
InChIKeyXAGHGLSSJDVTMX-NOUVZJLJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O
ACDLabs 12.01C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[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)CCCCCCCCCC
FormulaC35 H69 N O9
NameN-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
ChEMBLCHEMBL3265155
DrugBank
ZINCZINC000169346889
PDB chain6bmh Chain A Residue 301 [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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PDB6bmh Differing roles of CD1d2 and CD1d1 proteins in type I natural killer T cell development and function.
Resolution2.298 Å
Binding residue
(original residue number in PDB)		M69 Y73 S76 D80 W133 D153 T156 T159
Binding residue
(residue number reindexed from 1)		M63 Y67 S70 D74 W127 D147 T150 T153
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6bmh, PDBe:6bmh, PDBj:6bmh
PDBsum6bmh
PubMed29351991
UniProtP11610|CD1D2_MOUSE Antigen-presenting glycoprotein CD1d2 (Gene Name=Cd1d2)

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