Structure of PDB 3are Chain A Binding Site BS01

Receptor Information
>3are Chain A (length=292) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQG
KLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSKEDYPIEIQLSAGCEMY
GNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSA
TVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVC
HVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEE
AGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHRHHHH
Ligand information
Ligand ID4GH
InChIInChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1
InChIKeySBJWEMJDCMAIOT-AHRAGLCISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
ACDLabs 12.01O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC
FormulaC50 H99 N O7
NameN-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
ChEMBLCHEMBL555840
DrugBank
ZINCZINC000087528267
PDB chain3are 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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PDB3are A molecular basis for the exquisite CD1d-restricted antigen specificity and functional responses of natural killer T cells
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F70 Y73 S76 F77 D80 V118 W133 L150 D153 G155 T156 F171
Binding residue
(residue number reindexed from 1)		F64 Y67 S70 F71 D74 V110 W125 L142 D145 G147 T148 F163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.21,Kd=617nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3are, PDBe:3are, PDBj:3are
PDBsum3are
PubMed21376639
UniProtP11609|CD1D1_MOUSE Antigen-presenting glycoprotein CD1d1 (Gene Name=Cd1d1)

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