Structure of PDB 4f7c Chain A Binding Site BS01

Receptor Information
>4f7c Chain A (length=269) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFSFQGLQISSFANRSWTRTDGLAWLGELQPYTWRNESDTIRFLKPWSRG
TFSDQQWEQLQHTLLVYRSSFTRDIWEFVEKLHVEYPLEIQIATGCELLS
ESFLRAAFQGRDVLSFQGMSWVSAPDAPPFIQEVIKVLNQNQGTKETVHW
LLHDIWPELVRGVLQTGKSELEKQVKPEAWLSSGPSPGPGRLLLVCHVSG
FYPKPVRVMWMRGEQEEPGTRQGDVMPNADSTWYLRVTLDVAAGEVAGLS
CQVKHSSLGDQDIILYWHH
Ligand information
Ligand ID0SG
InChIInChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1
InChIKeyJBJSVLZKWGLXMO-AZNTWQPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O
ACDLabs 12.01O=S(=O)(O)OCC1OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(OS(=O)(=O)O)C1O
FormulaC36 H69 N O14 S2
NameN-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
ChEMBL
DrugBank
ZINCZINC000098207862
PDB chain4f7c Chain A Residue 306 [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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PDB4f7c Crystal Structures of Bovine CD1d Reveal Altered αGalCer Presentation and a Restricted A' Pocket Unable to Bind Long-Chain Glycolipids.
Resolution2.864 Å
Binding residue
(original residue number in PDB)		Y73 S76 D80 N151 G153 T154
Binding residue
(residue number reindexed from 1)		Y67 S70 D74 N141 G143 T144
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links