Structure of PDB 8kae Chain R Binding Site BS01

Receptor Information
>8kae Chain R (length=417) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRGAAAAILSLGNVLNYLDRYTVAGVLLDIQQHFGVKDRGAGLLQSVFIC
SFMVAAPIFGYLGDRFNRKVILSCGIFFWSAVTFSSSFIPQQYFWLLVLS
RGLVGIGEASYSTIAPTIIGDLFTKNTRTLMLSVFYFAIPLGSGLGYITG
SSVKQAAGDWHWALRVSPVLGMITGTLILILVPATSWLRDMKALIRNRSY
VFSSLATSAVSFATGALGMWIPLYLHRAQVVQKTAAKDSLIFGAITCFTG
FLGVVTGAGATRWCRLKTQRADPLVCAVGMLGSAIFICLIFVAAKSSIVG
AYICIFVGETLLFSNWAITADILMYVVIPTRRATAVALQSFTSHLLGDAG
SPYLIGFISDLIRQSTKDSPLWEFLSLGYALMLCPFVVVLGGMFFLATAL
FFVSDRARAEQQVNQLA
Ligand information
Ligand IDYUX
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22/h13-16H,2-12,17,22H2,1H3
InChIKeyVLTITRMWGPJCFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCc1ccc(cc1)c2nc(on2)CCCN
ACDLabs 12.01CCCCCCCCCCc1ccc(cc1)c1nc(CCCN)on1
CACTVS 3.385CCCCCCCCCCc1ccc(cc1)c2noc(CCCN)n2
FormulaC21 H33 N3 O
Name3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
ChEMBLCHEMBL5222112
DrugBank
ZINC
PDB chain8kae Chain R Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8kae Structural basis of Sphingosine-1-phosphate transport via human SPNS2.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		Y116 T329 L332 I336 E433
Binding residue
(residue number reindexed from 1)		Y17 T214 L217 I221 E309
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
GO:0046624 sphingolipid transporter activity
Biological Process
GO:0001782 B cell homeostasis
GO:0002260 lymphocyte homeostasis
GO:0002920 regulation of humoral immune response
GO:0003376 sphingosine-1-phosphate receptor signaling pathway
GO:0006665 sphingolipid metabolic process
GO:0006869 lipid transport
GO:0007605 sensory perception of sound
GO:0030148 sphingolipid biosynthetic process
GO:0043029 T cell homeostasis
GO:0048073 regulation of eye pigmentation
GO:0048535 lymph node development
GO:0055085 transmembrane transport
GO:0060348 bone development
GO:0072676 lymphocyte migration
GO:2000404 regulation of T cell migration
Cellular Component
GO:0005768 endosome
GO:0005886 plasma membrane
GO:0010008 endosome membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8kae, PDBe:8kae, PDBj:8kae
PDBsum8kae
PubMed38123825
UniProtQ8IVW8|SPNS2_HUMAN Sphingosine-1-phosphate transporter SPNS2 (Gene Name=SPNS2)

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