Structure of PDB 7eo2 Chain A Binding Site BS01

Receptor Information
>7eo2 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNYDIIVRHYNYTGKLKLTSVVFILICCFIILENIFVLLTIWKTKKFHRP
MYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALS
ASVWSLLAIAIERYITMLKMKLHNFRLFLLISACWVISLILGGLPIMGWN
CISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSR
RLTFKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEY
FLVLAVLNSGTNPIIYTLTNKEMRRAFIRI
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 chain7eo2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7eo2 Structural basis of sphingosine-1-phosphate receptor 1 activation and biased agonism.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		Y29 E121 M124
Binding residue
(residue number reindexed from 1)		Y10 E92 M95
Annotation score1
Binding affinityBindingDB: IC50=0.28nM,EC50=0.37nM,Ki=4.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0038036 sphingosine-1-phosphate receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:7eo2, PDBe:7eo2, PDBj:7eo2
PDBsum7eo2
PubMed34937912
UniProtP21453|S1PR1_HUMAN Sphingosine 1-phosphate receptor 1 (Gene Name=S1PR1)

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