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 T38187 Target Info
Target Name Mas-related gene 2 (MRGX2)
Synonyms Masrelated Gprotein coupled receptormember X2; MRGPRX2
Target Type Literature-reported Target
Gene Name MRGPRX2
Biochemical Class GPCR rhodopsin
UniProt ID
MRGX2_HUMAN
Ligand General Information  Top
Ligand Name 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine Ligand Info
Canonical SMILES CNCCC1=CC(=C(C=C1)OC)CC2=CC(=CC(=C2OC)CC3=C(C=CC(=C3)CCNC)OC)CCNC
InChI 1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
InChIKey DXEVTBAWIGXNAW-UHFFFAOYSA-N
PubChem Compound ID 2855
Drug Binding Sites of Target  Top
PDB ID: 7VV5      Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80, state1
Method Electron microscopy Resolution 2.76 Å Mutation No [1]
PDB Sequence
LLLLCGKETL
31
IPVFLILFIA
41
LVGLVGNGFV
51
LWLLGFRMRR
61
NAFSVYVLSL
71

AGADFLFLCF
81
QIINCLVYLS
91
NFFCSISINF
101
PSFFTTVMTC
111
AYLAGLSMLS
121

TVSTERCLSV
131
LWPIWYRCRR
141
PRHLSAVVCV
151
LLWALSLLLS
161
ILEGKFCGFL
171

FSDGDSGWCQ
181
TFDFITAAWL
191
IFLFMVLCGS
201
SLALLVRILC
211
GSRGLPLTRL
221

YLTILLTVLV
231
FLLCGLPFGI
241
QWFLILWIWK
251
DSDVLFCHIH
261
PVSVVLSSLN
271

SSANPIIYFF
281
VGSFRKQW
Residue
Distance (Å)
LEU22
3.660
LEU25
4.403
GLU164
3.276
CYS168
3.806
PHE170
4.226
ASP176
4.356
SER177
3.390
CYS180
4.407
Residue
Distance (Å)
ASP184
2.473
TRP243
2.985
LEU247
3.871
TRP248
3.170
ASP252
4.823
SER253
3.204
ASP254
4.181
PHE257
4.140
PDB ID: 7VDH      Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80, state2
Method Electron microscopy Resolution 2.90 Å Mutation No [1]
PDB Sequence
LLLCGKETLI
32
PVFLILFIAL
42
VGLVGNGFVL
52
WLLGFRMRRN
62
AFSVYVLSLA
72

GADFLFLCFQ
82
IINCLVYLSN
92
FFCSISINFP
102
SFFTTVMTCA
112
YLAGLSMLST
122

VSTERCLSVL
132
WPIWYRCRRP
142
RHLSAVVCVL
152
LWALSLLLSI
162
LEGKFCGFLF
172

SDGDSGWCQT
182
FDFITAAWLI
192
FLFMVLCGSS
202
LALLVRILCG
212
SRGLPLTRLY
222

LTILLTVLVF
232
LLCGLPFGIQ
242
WFLILWIWKD
252
SDVLFCHIHP
262
VSVVLSSLNS
272

SANPIIYFFV
282
GSFRKQW
Residue
Distance (Å)
LEU25
3.729
GLU164
3.366
CYS168
4.304
PHE170
4.199
GLY175
4.535
SER177
4.598
CYS180
4.776
ASP184
3.135
Residue
Distance (Å)
TRP243
3.478
PHE244
4.941
LEU247
3.037
TRP248
3.623
ASP252
4.196
SER253
3.233
ASP254
3.927
PHE257
3.491
PDB ID: 7VV6      Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80 (local)
Method Electron microscopy Resolution 3.30 Å Mutation No [1]
PDB Sequence
DQALLLLCGK
28
ETLIPVFLIL
38
FIALVGLVGN
48
GFVLWLLGFR
58
MRRNAFSVYV
68

LSLAGADFLF
78
LCFQIINCLV
88
YLSNFFCSIS
98
INFPSFFTTV
108
MTCAYLAGLS
118

MLSTVSTERC
128
LSVLWPIWYR
138
CRRPRHLSAV
148
VCVLLWALSL
158
LLSILEGKFC
168

GFLFSDGDSG
178
WCQTFDFITA
188
AWLIFLFMVL
198
CGSSLALLVR
208
ILCGSRGLPL
218

TRLYLTILLT
228
VLVFLLCGLP
238
FGIQWFLILW
248
IWKDSDVLFC
258
HIHPVSVVLS
268

SLNSSANPII
278
YFFVGSFRKQ
288
W
Residue
Distance (Å)
GLN20
3.658
LEU22
3.660
LEU25
4.403
GLU164
3.276
CYS168
3.806
PHE170
4.226
ASP176
4.356
SER177
3.390
CYS180
4.407
Residue
Distance (Å)
ASP184
2.473
TRP243
2.985
LEU247
3.871
TRP248
3.170
ASP252
4.823
SER253
3.204
ASP254
4.181
PHE257
4.140
References  Top
REF 1 Structure, function and pharmacology of human itch receptor complexes. Nature. 2021 Dec;600(7887):164-169.

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