Structure of PDB 1onq Chain A Binding Site BS01

Receptor Information
>1onq Chain A (length=274) 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
ADLSCRVKHSSLEGQDIVLYWHHH
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 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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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)		V12 W14 F70 I72 R73 R76 S77 G80 I81 L114 L148 E154 T158 L162 F169
Binding residue
(residue number reindexed from 1)		V6 W8 F64 I66 R67 R70 S71 G74 I75 L108 L142 E148 T152 L156 F163
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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