Structure of PDB 1onq Chain C Binding Site BS01

Receptor Information
>1onq Chain C (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSFHVIWIASFYNHSWKQNLVSGWLSDLQTHTWDSNSSTIVFLWPWSRG
NFSNEEWKELETLFRIRTIRSFEGIRRYAHELQFEYPFEIQVTGGCELHS
GKVSGSFLQLAYQGSDFVSFQNNSWLPYPVAGNMAKHFCKVLNQNQHEND
ITHNLLSDTCPRFILGLLDAGKAHLQRQVKPEAWLSHGPSPGPGHLQLVC
HVSGFYPKPVWVMWMRGEQEQQGTQRGDILPSADGTWYLRATLEVAAGEA
ADLSCRVKHSSLEGQDIVLYWHH
Ligand information
Ligand IDSLF
InChIInChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1
InChIKeyGQQZXRPXBDJABR-BDZNYNMQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
ACDLabs 10.04O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
FormulaC42 H81 N O11 S
NameSULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSINE
ChEMBL
DrugBank
ZINCZINC000085587935
PDB chain1onq Chain C Residue 602 [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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PDB1onq Crystal structure of CD1a in complex with a sulfatide self antigen at a resolution of 2.15 A.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F10 W14 W63 F70 R73 T74 S77 I81 V98 G100 L114 T158 C166
Binding residue
(residue number reindexed from 1)		F4 W8 W57 F64 R67 T68 S71 I75 V92 G94 L108 T152 C160
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1onq, PDBe:1onq, PDBj:1onq
PDBsum1onq
PubMed12833155
UniProtP06126|CD1A_HUMAN T-cell surface glycoprotein CD1a (Gene Name=CD1A)

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