Structure of PDB 4zak Chain A Binding Site BS01

Receptor Information
>4zak Chain A (length=267) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQG
KLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEM
YPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGT
SATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPRQLVCHVSG
FYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLA
CRVKHSSLGGQDIILYW
Ligand information
Ligand ID4LX
InChIInChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKeyMSKBSPRYFRAUPB-BYSUZVQFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
ACDLabs 12.01C(C(C(O)C(CCCCCCCCCCCCCC)O)NC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(CO)C(O)C(C1O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
FormulaC50 H99 N O8 S
NameN-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
ChEMBL
DrugBank
ZINCZINC000263614538
PDB chain4zak Chain A Residue 305 [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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PDB4zak A Novel Glycolipid Antigen for NKT Cells That Preferentially Induces IFN-gamma Production.
Resolution2.824 Å
Binding residue
(original residue number in PDB)		F10 F70 Y73 S76 D80 A102 V118 W133 W142 D153 T156 V160 C168 F171
Binding residue
(residue number reindexed from 1)		F4 F64 Y67 S70 D74 A96 V112 W127 W136 D147 T150 V154 C162 F165
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4zak, PDBe:4zak, PDBj:4zak
PDBsum4zak
PubMed26078271
UniProtP11609|CD1D1_MOUSE Antigen-presenting glycoprotein CD1d1 (Gene Name=Cd1d1)

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