Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T13852 Target Info
Target Name Sphingosine-1-phosphate receptor 1 (S1PR1)
Synonyms Sphingosine 1-phosphate receptor Edg-1; S1P1; S1P receptor Edg-1; S1P receptor 1; Endothelial differentiation G-protein coupled receptor 1; CHEDG1; CD363
Target Type Successful Target
Gene Name S1PR1
Biochemical Class GPCR rhodopsin
UniProt ID
S1PR1_HUMAN
Ligand General Information  Top
Ligand Name S1p receptor agonist 1 Ligand Info
Canonical SMILES CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC(=C(C=C3)CN4CC(C4)C(=O)O)F
InChI 1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)
InChIKey YBIFMTGYWXNIRZ-UHFFFAOYSA-N
PubChem Compound ID 117972004
Drug Binding Sites of Target  Top
PDB ID: 7VIG      Cryo-EM structure of Gi coupled Sphingosine 1-phosphate receptor bound with CBP-307
Method Electron microscopy Resolution 2.89 Å Mutation No [1]
PDB Sequence
DIIVRHYNYT
32
GKLNTSVVFI
53
LICCFIILEN
63
IFVLLTIWKT
73
KKFHRPMYYF
83

IGNLALSDLL
93
AGVAYTANLL
103
LSGATTYKLT
113
PAQWFLREGS
123
MFVALSASVF
133

SLLAIAIERY
143
ITMLKMKLHN
153
GSNNFRLFLL
163
ISACWVISLI
173
LGGLPIMGWN
183

CISALSSCST
193
VLPLYHKHYI
203
LFCTTVFTLL
213
LLSIVILYCR
223
IYSLVRTRSR
233

RLTFEKSLAL
254
LKTVIIVLSV
264
FIACWAPLFI
274
LLLLDVGCKV
284
KTCDILFRAE
294

YFLVLAVLNS
304
GTNPIIYTLT
314
NKEMRRAFIR
324
Residue
Distance (Å)
TYR29
2.930
LYS34
4.504
ASN101
2.349
SER105
3.828
GLY106
3.173
THR109
3.423
TRP117
4.977
ARG120
3.673
GLU121
3.889
MET124
3.908
PHE125
3.607
LEU128
3.135
SER129
2.794
Residue
Distance (Å)
VAL132
4.943
LEU174
4.763
VAL194
3.716
LEU195
3.964
CYS206
4.424
VAL209
4.748
PHE210
4.218
LEU213
4.577
TRP269
3.906
LEU272
4.020
LEU276
3.751
ALA293
4.799
LEU297
3.359
PDB ID: 7VIH      Cryo-EM structure of Gi coupled Sphingosine 1-phosphate receptor bound with CBP-307
Method Electron microscopy Resolution 2.98 Å Mutation No [1]
PDB Sequence
DIIVRHYNYT
32
GKLTSVVFIL
54
ICCFIILENI
64
FVLLTIWKTK
74
KFHRPMYYFI
84

GNLALSDLLA
94
GVAYTANLLL
104
SGATTYKLTP
114
AQWFLREGSM
124
FVALSASVFS
134

LLAIAIERYI
144
TMLKMKLHNG
154
SNNFRLFLLI
164
SACWVISLIL
174
GGLPIMGWNC
184

ISALSSCSTV
194
LPLYHKHYIL
204
FCTTVFTLLL
214
LSIVILYCRI
224
YSLVRTRSRR
234

LTFEKSLALL
255
KTVIIVLSVF
265
IACWAPLFIL
275
LLLDVGCKVK
285
TCDILFRAEY
295

FLVLAVLNSG
305
TNPIIYTLTN
315
KEMRRAFIR
Residue
Distance (Å)
TYR29
4.018
LYS34
2.348
ASN101
2.828
SER105
3.075
GLY106
3.935
THR109
4.788
ARG120
3.490
GLU121
3.902
MET124
4.102
PHE125
3.769
LEU128
3.200
Residue
Distance (Å)
SER129
3.147
VAL132
3.922
VAL194
4.287
LEU195
4.324
CYS206
4.638
PHE210
3.794
TRP269
3.934
LEU272
3.861
LEU276
3.679
LEU297
3.428
References  Top
REF 1 Structural insights into sphingosine-1-phosphate receptor activation. Proc Natl Acad Sci U S A. 2022 Apr 19;119(16):e2117716119.

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