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 T97613 Target Info
Target Name Melatonin receptor type 1A (MTNR1A)
Synonyms Mel1a receptor; Mel1AR; Mel-1A-R
Target Type Successful Target
Gene Name MTNR1A
Biochemical Class GPCR rhodopsin
UniProt ID
MTR1A_HUMAN
Ligand General Information  Top
Ligand Name Ramelteon Ligand Info
Canonical SMILES CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3
InChI 1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKey YLXDSYKOBKBWJQ-LBPRGKRZSA-N
PubChem Compound ID 208902
Drug Binding Sites of Target  Top
PDB ID: 7VGZ      MT1-remalteon-Gi complex
Method Electron microscopy Resolution 3.30 Å Mutation No [1]
PDB Sequence
PSWLASALAC
32
VLIFTIVVDI
42
LGNLLVILSV
52
YRNKKLRNAG
62
NIFVVSLAVA
72

DLVVAIYPYP
82
LVLMSIFNNG
92
WNLGYLHCQV
102
SGFLMGLSVI
112
GSIFNITGIA
122

INRYCYICHS
132
LKYDKLYSSK
142
NSLCYVLLIW
152
LLTLAAVLPN
162
LRAGTLQYDP
172

RIYSCTFAQS
182
VSSAYTIAVV
192
VFHFLVPMII
202
VIFCYLRIWI
212
LVLQVRQRVK
222

PKPQDFRNFV
238
TMFVVFVLFA
248
ICWAPLNFIG
258
LAVASDPASM
268
VPRIPEWLFV
278

ASYYMAYFNS
288
CLNAIIYGLL
298
NQNFRKEYRR
308
IIVSL
Residue
Distance (Å)
GLY104
3.865
MET107
4.457
GLY108
3.459
VAL111
3.546
ILE112
3.472
ALA158
4.784
VAL159
4.683
ASN162
3.889
LEU168
4.544
THR178
3.438
PHE179
3.482
Residue
Distance (Å)
GLN181
3.981
TYR187
4.017
THR188
3.431
VAL191
3.616
VAL192
3.738
HIS195
4.228
TRP251
4.752
LEU254
3.068
ASN255
3.671
GLY258
3.623
TYR281
4.164
PDB ID: 7DB6      human melatonin receptor MT1 - Gi1 complex
Method Electron microscopy Resolution 3.30 Å Mutation No [2]
PDB Sequence
RPSWLASALA
31
CVLIFTIVVD
41
ILGNLLVILS
51
VYRNKKLRNA
61
GNIFVVSLAV
71

ADLVVAIYPY
81
PLVLMSIFNN
91
GWNLGYLHCQ
101
VSGFLMGLSV
111
IGSIFNITGI
121

AINRYCYICH
131
SLKYDKLYSS
141
KNSLCYVLLI
151
WLLTLAAVLP
161
NLRAGTLQYD
171

PRIYSCTFAQ
181
SVSSAYTIAV
191
VVFHFLVPMI
201
IVIFCYLRIW
211
ILVLQVRQRV
221

PQDFRNFVTM
240
FVVFVLFAIC
250
WAPLNFIGLA
260
VASDPASMVP
270
RIPEWLFVAS
280

YYMAYFNSCL
290
NAIIYGLLNQ
300
NFRKEY
Residue
Distance (Å)
GLY104
3.609
MET107
4.366
GLY108
3.521
VAL111
3.772
ILE112
3.698
ALA158
4.696
VAL159
4.389
LEU163
3.453
LEU168
4.076
THR178
4.907
PHE179
3.580
Residue
Distance (Å)
GLN181
2.727
THR188
3.397
VAL191
3.789
VAL192
4.344
PHE196
4.379
TRP251
3.608
LEU254
3.375
ASN255
4.408
GLY258
3.862
TYR281
4.217
References  Top
REF 1 Structural basis of the ligand binding and signaling mechanism of melatonin receptors. Nat Commun. 2022 Jan 24;13(1):454.
REF 2 Cryo-EM structure of the human MT(1)-G(i) signaling complex. Nat Struct Mol Biol. 2021 Aug;28(8):694-701.

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