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 W146 Ligand Info
Canonical SMILES CCCCCCC1=CC(=CC=C1)NC(=O)C(CCP(=O)(O)O)N
InChI 1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
InChIKey FWJRVGZWNDOOFH-OAHLLOKOSA-N
PubChem Compound ID 6857802
Drug Binding Sites of Target  Top
PDB ID: 3V2Y      Crystal Structure of a Lipid G protein-Coupled Receptor at 2.80A
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [1]
PDB Sequence
VSDYVNYDII
25
VRHYNYTGKL
35
NISADKENSI
45
KLTSVVFILI
55
CCFIILENIF
65

VLLTIWKTKK
75
FHRPMYYFIG
85
NLALSDLLAG
95
VAYTANLLLS
105
GATTYKLTPA
115

QWFLREGSMF
125
VALSASVFSL
135
LAIAIERYIT
145
MLKNNFRLFL
162
LISACWVISL
172

ILGGLPIMGW
182
NCISALSSCS
192
TVLPLYHKHY
202
ILFCTTVFTL
212
LLLSIVILYC
222

RIYSLVRTRN
1002
IFEMLRIDEG
1012
LRLKIYKDTE
1022
GYYTIGIGHL
1032
LTKSPSLNAA
1042

KSELDKAIGR
1052
NTNGVITKDE
1062
AEKLFNQDVD
1072
AAVRGILRNA
1082
KLKPVYDSLD
1092

AVRRAALINM
1102
VFQMGETGVA
1112
GFTNSLRMLQ
1122
QKRWDEAAVN
1132
LAKSRWYNQT
1142

PNRAKRVITT
1152
FRTGTWDAYA
245
SRSSENVALL
255
KTVIIVLSVF
265
IACWAPLFIL
275

LLLDVGCKVK
285
TCDILFRAEY
295
FLVLAVLNSG
305
TNPIIYTLTN
315
KEMRRAFIRI
325

MGRPL
Residue
Distance (Å)
TYR29
3.403
LYS34
3.441
TYR98
4.123
ASN101
3.299
SER105
3.685
THR109
4.268
TRP117
4.424
ARG120
2.559
GLU121
2.698
MET124
3.361
PHE125
3.431
LEU128
3.438
VAL194
3.278
Residue
Distance (Å)
LEU195
4.865
PRO196
4.092
ILE203
4.605
CYS206
3.604
THR207
4.155
PHE210
4.304
TRP269
3.724
LEU272
4.008
PHE273
4.351
LEU276
3.477
GLU294
3.570
LEU297
3.430
VAL301
4.024
PDB ID: 3V2W      Crystal Structure of a Lipid G protein-Coupled Receptor at 3.35A
Method X-ray diffraction Resolution 3.35 Å Mutation Yes [1]
PDB Sequence
SDYVNYDIIV
26
RHYNYTGKLN
36
ISALTSVVFI
53
LICCFIILEN
63
IFVLLTIWKT
73

KKFHRPMYYF
83
IGNLALSDLL
93
AGVAYTANLL
103
LSGATTYKLT
113
PAQWFLREGS
123

MFVALSASVF
133
SLLAIAIERY
143
ITMLKNNFRL
160
FLLISACWVI
170
SLILGGLPIM
180

GWNCISALSS
190
CSTVLPLYHK
200
HYILFCTTVF
210
TLLLLSIVIL
220
YCRIYSLVRT
230

RNIFEMLRID
1010
EGLRLKIYKD
1020
TEGYYTIGIG
1030
HLLTKSPSLN
1040
AAKSELDKAI
1050

GRNTNGVITK
1060
DEAEKLFNQD
1070
VDAAVRGILR
1080
NAKLKPVYDS
1090
LDAVRRAALI
1100

NMVFQMGETG
1110
VAGFTNSLRM
1120
LQQKRWDEAA
1130
VNLAKSRWYN
1140
QTPNRAKRVI
1150

TTFRTGTWDA
1160
YASRSSENVA
253
LLKTVIIVLS
263
VFIACWAPLF
273
ILLLLDVGCK
283

VKTCDILFRA
293
EYFLVLAVLN
303
SGTNPIIYTL
313
TNKEMRRAFI
323
RI
Residue
Distance (Å)
TYR29
2.717
LYS34
2.781
TYR98
3.976
ASN101
2.896
SER105
3.492
GLY106
4.738
THR109
4.367
TRP117
4.070
ARG120
2.985
GLU121
2.685
MET124
3.553
PHE125
3.416
LEU128
3.523
Residue
Distance (Å)
VAL194
3.571
PRO196
4.577
ILE203
4.724
CYS206
3.659
THR207
3.829
PHE210
4.183
TRP269
3.681
LEU272
4.047
PHE273
4.343
LEU276
3.666
GLU294
3.348
LEU297
3.182
VAL301
3.984
References  Top
REF 1 Crystal structure of a lipid G protein-coupled receptor. Science. 2012 Feb 17;335(6070):851-5.

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