Structure of PDB 7ew2 Chain R Binding Site BS01

Receptor Information
>7ew2 Chain R (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLREHYQYVGKLAGRSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHN
RMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVAL
GASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALP
ILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLV
KSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQ
ACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRL
Ligand information
Ligand IDJ89
InChIInChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
InChIKeyLRFKWQGGENFBFO-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCc1ccc(cc1)CC[C@](CO)(COP(=O)(O)O)N
CACTVS 3.385CCCCCCCCc1ccc(CC[C](N)(CO)CO[P](O)(O)=O)cc1
OpenEye OEToolkits 2.0.7CCCCCCCCc1ccc(cc1)CCC(CO)(COP(=O)(O)O)N
CACTVS 3.385CCCCCCCCc1ccc(CC[C@](N)(CO)CO[P](O)(O)=O)cc1
FormulaC19 H34 N O5 P
Name(2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol
ChEMBLCHEMBL366208
DrugBank
ZINCZINC000014163159
PDB chain7ew2 Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ew2 Structural insights into sphingosine-1-phosphate recognition and ligand selectivity of S1PR3-Gi signaling complexes.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R31 N95 S99 T103 E115 M118 L122
Binding residue
(residue number reindexed from 1)		R16 N73 S77 T81 E93 M96 L100
Annotation score1
Binding affinityBindingDB: IC50=6.3nM,EC50=3.3nM,Ki=13nM
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:7ew2, PDBe:7ew2, PDBj:7ew2
PDBsum7ew2
PubMed34545189
UniProtQ99500|S1PR3_HUMAN Sphingosine 1-phosphate receptor 3 (Gene Name=S1PR3)

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