Structure of PDB 7c4s Chain B Binding Site BS01

Receptor Information
>7c4s Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIA
IWKRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMF
VALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLG
ALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIY
FLVKSSSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQ
WFIVLAVLNSAMNPVIYTLASKEMRRAFFR
Ligand information
Ligand IDS1P
InChIInChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
InChIKeyDUYSYHSSBDVJSM-KRWOKUGFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
CACTVS 3.352CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
CACTVS 3.352CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
ACDLabs 11.02O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
FormulaC18 H38 N O5 P
Name(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate;
sphingosine 1-phosphate
ChEMBLCHEMBL225155
DrugBank
ZINCZINC000008860500
PDB chain7c4s Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c4s Endogenous agonist-bound S1PR3 structure reveals determinants of G protein-subtype bias.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y22 N95 S99 G100 T103 R114 E115 F119 I203 W256
Binding residue
(residue number reindexed from 1)		Y9 N76 S80 G81 T84 R95 E96 F100 I184 W225
Annotation score4
Binding affinityBindingDB: EC50=1.2nM,IC50=0.66nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005178 integrin binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0038036 sphingosine-1-phosphate receptor activity
Biological Process
GO:0003376 sphingosine-1-phosphate receptor signaling pathway
GO:0006954 inflammatory response
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007193 adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007219 Notch signaling pathway
GO:0008284 positive regulation of cell population proliferation
GO:0009653 anatomical structure morphogenesis
GO:0019222 regulation of metabolic process
GO:0032651 regulation of interleukin-1 beta production
GO:1903141 negative regulation of establishment of endothelial barrier
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0098793 presynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7c4s, PDBe:7c4s, PDBj:7c4s
PDBsum7c4s
PubMed34108205
UniProtQ99500|S1PR3_HUMAN Sphingosine 1-phosphate receptor 3 (Gene Name=S1PR3)

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