Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T31204 | Target Info | |||
| Target Name | 5-HT 2B receptor (HTR2B) | ||||
| Synonyms | Serotonin receptor 2B; 5-hydroxytryptamine receptor 2B; 5-HT2B; 5-HT-2B; 5-HT 2B | ||||
| Target Type | Successful Target | ||||
| Gene Name | HTR2B | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ergotamine | Ligand Info | |||
| Canonical SMILES | CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C | ||||
| InChI | 1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 | ||||
| InChIKey | XCGSFFUVFURLIX-VFGNJEKYSA-N | ||||
| PubChem Compound ID | 8223 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TUD Structural Insights into the Extracellular Recognition of the Human Serotonin 2B Receptor by an Antibody | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
LHWAALLILM
63 VIIPTIGGNT73 LVILAVSLEK83 KLQYATNYFL93 MSLAVADLLV103 GLFVMPIALL 113 TIMFEAMWPL123 PLVLCPAWLF133 LDVLFSTASI143 WHLCAISVDR153 YIAIKKPIQA 163 NQYNSRATAF173 IKITVVWLIS183 IGIAIPVPIK193 GIETDVDNPN203 NITCVLTKER 213 FGDFMLFGSL223 AAFFTPLAIM233 IVTYFLTIHA243 LQKKAADLED1005 NWETLNDNLK 1015 VIEKADNAAQ1025 VKDALTKMRA1035 AALDAQKATP1045 MKDFRHGFDI1067 LVGQIDDALK 1077 LANEGKVKEA1087 QAAAEQLKTT1097 RNAYIQKYLQ314 TISNEQRASK324 VLGIVFFLFL 334 LMWCPFFITN344 ITLVLCDSCN354 QTTLQMLLEI364 FVWIGYVSSG374 VNPLVYTLFN 384 KTFRDAFGRY394 ITC
|
|||||
|
|
TRP131
4.518
LEU132
3.723
ASP135
2.636
VAL136
3.580
SER139
3.370
THR140
3.346
ILE143
4.429
CYS207
3.722
VAL208
3.559
LEU209
2.923
THR210
3.701
LYS211
3.606
PHE214
4.923
PHE217
4.369
MET218
3.675
|
|||||
| PDB ID: 4IB4 Crystal structure of the chimeric protein of 5-HT2B-BRIL in complex with ergotamine | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
EEQGNKLHWA
57 ALLILMVIIP67 TIGGNTLVIL77 AVSLEKKLQY87 ATNYFLMSLA97 VADLLVGLFV 107 MPIALLTIMF117 EAMWPLPLVL127 CPAWLFLDVL137 FSTASIWHLC147 AISVDRYIAI 157 KKPIQANQYN167 SRATAFIKIT177 VVWLISIGIA187 IPVPIKGIET197 NPNNITCVLT 210 KERFGDFMLF220 GSLAAFFTPL230 AIMIVTYFLT240 IHALQKKAAD1002 LEDNWETLND 1012 NLKVIEKADN1022 AAQVKDALTK1032 MRAAALDAQK1042 KDFRHGFDIL1068 VGQIDDALKL 1078 ANEGKVKEAQ1088 AAAEQLKTTR1098 NAYIQKYLQT315 ISNEQRASKV325 LGIVFFLFLL 335 MWCPFFITNI345 TLVLCDSCNQ355 TTLQMLLEIF365 VWIGYVSSGV375 NPLVYTLFNK 385 TFRDAFGRYI395 TCNYR
|
|||||
|
|
TRP131
4.190
LEU132
3.774
ASP135
2.630
VAL136
3.633
SER139
3.431
THR140
2.954
ILE186
4.733
CYS207
3.903
VAL208
3.580
LEU209
2.879
THR210
3.670
LYS211
3.659
PHE214
4.836
GLY215
4.879
PHE217
3.838
|
|||||
| PDB ID: 4NC3 Crystal structure of the 5-HT2B receptor solved using serial femtosecond crystallography in lipidic cubic phase. | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
EEQGNKLHWA
57 ALLILMVIIP67 TIGGNTLVIL77 AVSLEKKLQY87 ATNYFLMSLA97 VADLLVGLFV 107 MPIALLTIMF117 EAMWPLPLVL127 CPAWLFLDVL137 FSTASIWHLC147 AISVDRYIAI 157 KKPIQANQYN167 SRATAFIKIT177 VVWLISIGIA187 IPVPIKGIET197 VDNPNNITCV 208 LTKERFGDFM218 LFGSLAAFFT228 PLAIMIVTYF238 LTIHALQKKA248 ADLEDNWETL 1010 NDNLKVIEKA1020 DNAAQVKDAL1030 TKMRAKDFRH1063 GFDILVGQID1073 DALKLANEGK 1083 VKEAQAAAEQ1093 LKTTRNAYIQ1103 KYLQTISNEQ320 RASKVLGIVF330 FLFLLMWCPF 340 FITNITLVLC350 DSCNQTTLQM360 LLEIFVWIGY370 VSSGVNPLVY380 TLFNKTFRDA 390 FGRYITCNYR400
|
|||||
|
|
TRP131
4.311
LEU132
3.827
ASP135
3.006
VAL136
3.850
SER139
3.577
THR140
3.046
CYS207
3.730
VAL208
3.452
LEU209
2.906
THR210
3.788
LYS211
3.795
PHE214
4.880
PHE217
3.692
MET218
3.535
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into the extracellular recognition of the human serotonin 2B receptor by an antibody. Proc Natl Acad Sci U S A. 2017 Aug 1;114(31):8223-8228. | ||||
| REF 2 | Structural features for functional selectivity at serotonin receptors. Science. 2013 May 3;340(6132):615-9. | ||||
| REF 3 | Serial femtosecond crystallography of G protein-coupled receptors. Science. 2013 Dec 20;342(6165):1521-4. | ||||
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