Structure of PDB 7ew4 Chain R Binding Site BS01

Receptor Information
>7ew4 Chain R (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLREHYQYVGKLSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMY
FFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGAS
TCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILG
WNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSS
SRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACP
ILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRL
Ligand information
Ligand IDJF9
InChIInChI=1S/C19H28N2O2/c22-19(17-13-18(23-20-17)14-11-12-14)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h13-16H,1-12H2
InChIKeyNDKGACIWVAOUQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)N(C2CCCCC2)C3CCCCC3)C4CC4
CACTVS 3.385O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)C4CC4
FormulaC19 H28 N2 O2
NameN,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
ChEMBLCHEMBL1970071
DrugBank
ZINCZINC000020428865
PDB chain7ew4 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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PDB7ew4 Structural insights into sphingosine-1-phosphate recognition and ligand selectivity of S1PR3-Gi signaling complexes.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F119 L122 C200 I201 I203 L259 F263
Binding residue
(residue number reindexed from 1)		F94 L97 C175 I176 I178 L234 F238
Annotation score1
Binding affinityBindingDB: EC50=105nM
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:7ew4, PDBe:7ew4, PDBj:7ew4
PDBsum7ew4
PubMed34545189
UniProtQ99500|S1PR3_HUMAN Sphingosine 1-phosphate receptor 3 (Gene Name=S1PR3)

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