Structure of PDB 7ew0 Chain D Binding Site BS01

Receptor Information
>7ew0 Chain D (length=284) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDIIVRHYNYTGKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYF
IGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVF
SLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWN
CISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSR
RLTFRKSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILF
RAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRI
Ligand information
Ligand IDJEU
InChIInChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
InChIKeyXRVDGNKRPOAQTN-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC4NCCO
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CC[C@@H]4NCCO
CACTVS 3.385CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[CH](CCc34)NCCO
CACTVS 3.385CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO
FormulaC23 H24 N4 O3
Name5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
ChEMBLCHEMBL3707247
DrugBankDB12612
ZINCZINC000116109867
PDB chain7ew0 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ew0 Structures of signaling complexes of lipid receptors S1PR1 and S1PR5 reveal mechanisms of activation and drug recognition.
Resolution3.42 Å
Binding residue
(original residue number in PDB)		E121 M124 F125 L128 S129 V194 L195 C206 T207 F210 L276
Binding residue
(residue number reindexed from 1)		E88 M91 F92 L95 S96 V161 L162 C173 T174 F177 L235
Annotation score1
Enzymatic activity
Enzyme Commision number ?
3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0038036 sphingosine-1-phosphate receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ew0, PDBe:7ew0, PDBj:7ew0
PDBsum7ew0
PubMed34526663
UniProtD9IEF7;
P21453|S1PR1_HUMAN Sphingosine 1-phosphate receptor 1 (Gene Name=S1PR1)

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