Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T48268 | Target Info | |||
| Target Name | Melatonin receptor type 1B (MTNR1B) | ||||
| Synonyms | Mel1b receptor; Mel1b melatonin receptor; Mel-1B-R | ||||
| Target Type | Successful Target | ||||
| Gene Name | MTNR1B | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide | Ligand Info | |||
| Canonical SMILES | CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C3=CC=CC=C3 | ||||
| InChI | 1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) | ||||
| InChIKey | OFCLARYYBGKCHN-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 4018512 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6ME6 XFEL crystal structure of human melatonin receptor MT2 in complex with 2-phenylmelatonin | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
ADLEDNWETL
2010 NDNLKVIEKA2020 DNAAQVKDAL2030 TKMRAAALDA2040 QKATPPKLED2050 KSPDSPEMKD 2060 FRHGFDILVG2070 QIDDALKLAN2080 EGKVKEAQAA2090 AEQLKTTRNA2100 YIQKYLGDGA 34 RPSWVAPALS44 AVLIVTTAVD54 VVGNLLVILS64 VLRNRKLRNA74 GNLFLVSLAL 84 ANLVVAFYPY94 PLILVAIFYD104 GWAFGEEHCK114 ASAFVMGLSV124 IGSVWNITAI 134 AIDRYLYICH144 SMAYHRIYRR154 WHTPLHICLI164 WLLTVVALLP174 NFFVGSLEYD 184 PRIYSCTFIQ194 TASTQYTAAV204 VVIHFLLPIA214 VVSFCYLRIW224 VLVLQARMKK 1002 YTCTVCGYIY1012 NPEDGDPDNG1022 VNPGTDFKDI1032 PDDWVCPLCG1042 VGKDQFEEVE 1052 CLKPSDLRSF250 LTMFVVFVIF260 AICFAPLNCI270 GLAVAINPQE280 MAPQIPEGLF 290 VTSYLLAYFN300 SCLNPIVYGL310 LDQNFRREYK320 RILLALWN
|
|||||
|
|
ALA117
2.890
PHE118
4.945
MET120
3.667
GLY121
3.409
VAL124
3.638
ILE125
3.989
LEU172
4.490
ASN175
2.841
LEU181
3.875
THR191
3.794
PHE192
3.518
|
|||||
| PDB ID: 6ME8 XFEL crystal structure of human melatonin receptor MT2 (N86D) in complex with 2-phenylmelatonin | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
ADLEDNWETL
2010 NDNLKVIEKA2020 DNAAQVKDAL2030 TKMRAAALDA2040 QKATPPKLED2050 KSPDSPEMKD 2060 FRHGFDILVG2070 QIDDALKLAN2080 EGKVKEAQAA2090 AEQLKTTRNA2100 YIQKYLGDGA 34 RPSWVAPALS44 AVLIVTTAVD54 VVGNLLVILS64 VLRNRKLRNA74 GNLFLVSLAL 84 ADLVVAFYPY94 PLILVAIFYD104 GWAFGEEHCK114 ASAFVMGLSV124 IGSVWNITAI 134 AIDRYLYICH144 SMAYHRIYRR154 WHTPLHICLI164 WLLTVVALLP174 NFFVGSLEYD 184 PRIYSCTFIQ194 TASTQYTAAV204 VVIHFLLPIA214 VVSFCYLRIW224 VLVLQARMKK 1002 YTCTVCGYIY1012 NPEDGDPDNG1022 VNPGTDFKDI1032 PDDWVCPLCG1042 VGKDQFEEVE 1052 CLKPSDLRSF250 LTMFVVFVIF260 AICFAPLNCI270 GLAVAINPQE280 MAPQIPEGLF 290 VTSYLLAYFN300 SCLNPIVYGL310 LDQNFRREYK320 RILLALWNP
|
|||||
|
|
ALA117
3.145
MET120
3.644
GLY121
3.588
VAL124
3.592
ILE125
3.745
ALA171
4.349
LEU172
3.805
ASN175
3.194
LEU181
3.774
THR191
3.802
PHE192
3.518
|
|||||
| PDB ID: 6ME7 XFEL crystal structure of human melatonin receptor MT2 (H208A) in complex with 2-phenylmelatonin | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
ADLEDNWETL
2010 NDNLKVIEKA2020 DNAAQVKDAL2030 TKMRAAALDA2040 QKATPPKLED2050 KSPDSPEMKD 2060 FRHGFDILVG2070 QIDDALKLAN2080 EGKVKEAQAA2090 AEQLKTTRNA2100 YIQKYLGDGA 34 RPSWVAPALS44 AVLIVTTAVD54 VVGNLLVILS64 VLRNRKLRNA74 GNLFLVSLAL 84 ANLVVAFYPY94 PLILVAIFYD104 GWAFGEEHCK114 ASAFVMGLSV124 IGSVWNITAI 134 AIDRYLYICH144 SMAYHRIYRR154 WHTPLHICLI164 WLLTVVALLP174 NFFVGSLEYD 184 PRIYSCTFIQ194 TASTQYTAAV204 VVIAFLLPIA214 VVSFCYLRIW224 VLVLQARMKK 1002 YTCTVCGYIY1012 NPEDGDPDNG1022 VNPGTDFKDI1032 PDDWVCPLCG1042 VGKDQFEEVE 1052 CLKPSDLRSF250 LTMFVVFVIF260 AICFAPLNCI270 GLAVAINPQE280 MAPQIPEGLF 290 VTSYLLAYFN300 SCLNPIVYGL310 LDQNFRREYK320 RILLALWN
|
|||||
|
|
ALA117
2.995
PHE118
4.938
MET120
3.499
GLY121
3.610
VAL124
3.453
ILE125
3.641
ALA171
4.522
LEU172
3.691
ASN175
3.059
LEU181
3.691
THR191
3.672
PHE192
3.353
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | XFEL structures of the human MT(2) melatonin receptor reveal the basis of subtype selectivity. Nature. 2019 May;569(7755):289-292. | ||||
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