Structure of PDB 7ew3 Chain R Binding Site BS01

Receptor Information

>7ew3 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 ID

S1P

InChI

InChI=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

InChIKey

DUYSYHSSBDVJSM-KRWOKUGFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
OpenEye OEToolkits 1.7.0	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
CACTVS 3.352	CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
CACTVS 3.352	CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
ACDLabs 11.02	O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O

Formula

C18 H38 N O5 P

Name

(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate;
sphingosine 1-phosphate

PDB chain

7ew3 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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Structure summary

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PDB	7ew3 Structural insights into sphingosine-1-phosphate recognition and ligand selectivity of S1PR3-Gi signaling complexes.
Resolution	3.1 Å
Binding residue (original residue number in PDB)	R31 S99 E115 L122
Binding residue (residue number reindexed from 1)	R16 S77 E93 L100
Annotation score	4
Binding affinity	BindingDB: 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:7ew3, PDBe:7ew3, PDBj:7ew3
PDBsum	7ew3
PubMed	34545189
UniProt	Q99500\|S1PR3_HUMAN Sphingosine 1-phosphate receptor 3 (Gene Name=S1PR3)

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