Structure of PDB 2po6 Chain A Binding Site BS01

Receptor Information
>2po6 Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSNDSDTVRSLKPWSQ
GTFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCEVH
PGNASNNFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKWTR
ETVQWLLNGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGPGRLLLV
CHVSGFYPKPVWVKWMRGEQEQQGTQPGDILPNADETWYLRATLDVVAGE
AAGLSCRVKHSSLEGQDIVLYWHHH
Ligand information
Ligand IDAGH
InChIInChI=1S/C50H99NO9/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(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKeyVQFKFAKEUMHBLV-BYSUZVQFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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
ACDLabs 10.04O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
FormulaC50 H99 N O9
NameN-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
ChEMBLCHEMBL384200
DrugBankDB12232
ZINCZINC000087496076
PDB chain2po6 Chain C Residue 208 [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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PDB2po6 CD1d-lipid-antigen recognition by the semi-invariant NKT T-cell receptor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)
C12 H38 W40 F70 Y73 S76 F77 D80 L90 F114 D151 W153 T154 L161 F169
Binding residue
(residue number reindexed from 1)
C7 H33 W35 F65 Y68 S71 F72 D75 L85 F109 D146 W148 T149 L156 F164
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2po6, PDBe:2po6, PDBj:2po6
PDBsum2po6
PubMed17581592
UniProtP15813|CD1D_HUMAN Antigen-presenting glycoprotein CD1d (Gene Name=CD1D)

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