Structure of PDB 3sdx Chain E Binding Site BS01

Receptor Information
>3sdx Chain E (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQVEQSPQSLIILEGKNCTLQCNYTVSPFSNLRWYKQDTGRGPVSLTIMT
FSENTKSNGRYTATLDADTKQSSLHITASQLSDSASYICVVSDRGSTLGR
LYFGRGTQLTVWPDIQNPDPAVYQLRDSSVCLFTDFDSQTNVSQSSDVYI
TDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPS
Ligand information
Ligand IDGCY
InChIInChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1
InChIKeyPOQRWMRXUOPCLD-HIIAJUEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
ACDLabs 12.01O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C=CCCCCCCCCCCCCC)O
FormulaC48 H93 N O8
NameN-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide;
beta-Galactosylceramide, Ceramide beta-D-galactoside
ChEMBL
DrugBank
ZINCZINC000085551900
PDB chain3sdx 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3sdx Recognition of beta-linked self glycolipids mediated by natural killer T cell antigen receptors
Resolution3.12 Å
Binding residue
(original residue number in PDB)		S30 F51
Binding residue
(residue number reindexed from 1)		S30 F51
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3sdx, PDBe:3sdx, PDBj:3sdx
PDBsum3sdx
PubMed21804559
UniProtP01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

[Back to BioLiP]