Structure of PDB 7wf7 Chain A Binding Site BS01

Receptor Information
>7wf7 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIIVRHYNYTGKLNKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMY
YFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSAS
VWSLLAIAIERYITMLKMKLHFRLFLLISACWVISLILGGLPIMGWNCSA
LSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTF
LALLKTVIIVLSVFIACWAPLFILLLLDVKVKTCDILFRAEYFLVLAVLN
SGTNPIIYTLTNKEMRRAFIR
Ligand information
Ligand IDS1P
InChIInChI=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
InChIKeyDUYSYHSSBDVJSM-KRWOKUGFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
CACTVS 3.352CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
CACTVS 3.352CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
ACDLabs 11.02O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
FormulaC18 H38 N O5 P
Name(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate;
sphingosine 1-phosphate
ChEMBLCHEMBL225155
DrugBank
ZINCZINC000008860500
PDB chain7wf7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7wf7 Structural basis of sphingosine-1-phosphate receptor 1 activation and biased agonism.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		K34 R120 E121 G122 F125 L297
Binding residue
(residue number reindexed from 1)		K12 R89 E90 G91 F94 L244
Annotation score4
Binding affinityBindingDB: IC50=1.40nM,EC50=4.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001664 G protein-coupled receptor binding
GO:0004930 G protein-coupled receptor activity
GO:0005515 protein binding
GO:0038036 sphingosine-1-phosphate receptor activity
GO:0046625 sphingolipid binding
Biological Process
GO:0001525 angiogenesis
GO:0001955 blood vessel maturation
GO:0003245 cardiac muscle tissue growth involved in heart morphogenesis
GO:0003376 sphingosine-1-phosphate receptor signaling pathway
GO:0006935 chemotaxis
GO:0007155 cell adhesion
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:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0007420 brain development
GO:0008283 cell population proliferation
GO:0008284 positive regulation of cell population proliferation
GO:0016477 cell migration
GO:0019222 regulation of metabolic process
GO:0019226 transmission of nerve impulse
GO:0030032 lamellipodium assembly
GO:0030036 actin cytoskeleton organization
GO:0030155 regulation of cell adhesion
GO:0030182 neuron differentiation
GO:0030335 positive regulation of cell migration
GO:0030500 regulation of bone mineralization
GO:0030595 leukocyte chemotaxis
GO:0045124 regulation of bone resorption
GO:0045446 endothelial cell differentiation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0048661 positive regulation of smooth muscle cell proliferation
GO:0050927 positive regulation of positive chemotaxis
GO:0051497 negative regulation of stress fiber assembly
GO:0061384 heart trabecula morphogenesis
GO:0072678 T cell migration
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0045121 membrane raft
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:7wf7, PDBe:7wf7, PDBj:7wf7
PDBsum7wf7
PubMed34937912
UniProtP21453|S1PR1_HUMAN Sphingosine 1-phosphate receptor 1 (Gene Name=S1PR1)

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