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 Cholesterol Ligand Info
Canonical SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
InChI 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey HVYWMOMLDIMFJA-DPAQBDIFSA-N
PubChem Compound ID 5997
Drug Binding Sites of Target  Top
PDB ID: 7VGY      Melatonin receptor1-2-Iodomelatonin-Gicomplex
Method Electron microscopy Resolution 3.10 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

PFRNFVTMFV
242
VFVLFAICWA
252
PLNFIGLAVA
262
SDPASMVPRI
272
PEWLFVASYY
282

MAYFNSCLNA
292
IIYGLLNQNF
302
RKEYRRIIVS
312
L
Residue
Distance (Å)
LEU26
3.743
LEU30
3.720
VAL33
4.459
ILE249
4.986
CYS250
3.666
GLU274
4.951
TRP275
3.236
Residue
Distance (Å)
VAL278
4.061
ALA279
3.477
TYR282
4.160
MET283
4.178
PHE286
4.358
LEU290
3.641
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)
LEU26
3.325
ALA29
3.932
LEU30
3.683
VAL33
4.100
ILE249
4.495
CYS250
3.965
TRP275
4.676
Residue
Distance (Å)
VAL278
3.699
ALA279
3.541
TYR282
4.534
MET283
3.580
PHE286
3.499
LEU290
3.814
References  Top
REF 1 Structural basis of the ligand binding and signaling mechanism of melatonin receptors. Nat Commun. 2022 Jan 24;13(1):454.

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