Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T27812 | Target Info | |||
| Target Name | Serotonin transporter (SERT) | ||||
| Synonyms | Solute carrier family 6 member 4; HTT; 5HTT; 5HT transporter | ||||
| Target Type | Successful Target | ||||
| Gene Name | SLC6A4 | ||||
| Biochemical Class | Neurotransmitter:sodium symporter | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Escitalopram | Ligand Info | |||
| Canonical SMILES | CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F | ||||
| InChI | 1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | ||||
| InChIKey | WSEQXVZVJXJVFP-FQEVSTJZSA-N | ||||
| PubChem Compound ID | 146570 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5I71 X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site | ||||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSQGERETWG
83 KKVDFLLSVI93 GYAVDLGNVW103 RFPYICAQNG113 GGAFLLPYTI123 MAIFGGIPLF 133 YMELALGQYH143 RNGCISIWRK153 ICPIFKGIGY163 AICIIAFYIA173 SYYNTIMAWA 183 LYYLISSFTD193 QLPWTSCKNS203 WNTGNCTNYF213 SEDNITWTLH223 STSPAEEFYT 233 RHVLQIHRSK243 GLQDLGGISW253 QLALCIMLIF263 TVIYFSIWKG273 VKTSGKVVWV 283 TATFPYIALS293 VLLVRGATLP303 GAWRGVLFYL313 KPNWQKLLET323 GVWIDAAAQI 333 FFSLGPGFGV343 LLAFASYNKF353 NNNCYQDALV363 TSVVNCMTSF373 VSGFVIFTVL 383 GYMAEMRNED393 VSEVAKDAGP403 SLLFITYAEA413 IANMPASTFF423 AIIFFLMLIT 433 LGLDSSFAGL443 EGVITAVLDE453 FPHVWAKRRE463 RFVLAVVITC473 FFGSLVTLTF 483 GGAYVVKLLE493 EYATGPAVLT503 VALIEAVAVS513 WFYGITQFCR523 DVKEMLGFSP 533 GWFWRICWVA543 ISPLFLLFII553 ASFLMSPPQL563 RLFQYNYPYW573 SIILGYAIGT 583 SSFICIPTYI593 AYRLIITPGT603 FKERIIKSIT613 PE
|
|||||
|
|
TYR95
3.241
ALA96
2.873
VAL97
4.796
ASP98
3.007
ASN101
4.894
ALA169
4.107
ILE172
3.427
ALA173
3.646
TYR175
3.961
TYR176
4.155
PHE335
2.918
|
|||||
| PDB ID: 5I73 X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central and allosteric sites | ||||||
| Method | X-ray diffraction | Resolution | 3.24 Å | Mutation | Yes | [1] |
| PDB Sequence |
GERETWGKKV
86 DFLLSVIGYA96 VDLGNVWRFP106 YICAQNGGGA116 FLLPYTIMAI126 FGGIPLFYME 136 LALGQYHRNG146 CISIWRKICP156 IFKGIGYAIC166 IIAFYIASYY176 NTIMAWALYY 186 LISSFTDQLP196 WTSCKNSWNT206 GNCTNYFSED216 NITWTLHSTS226 PAEEFYTRHV 236 LQIHRSKGLQ246 DLGGISWQLA256 LCIMLIFTVI266 YFSIWKGVKT276 SGKVVWVTAT 286 FPYIALSVLL296 VRGATLPGAW306 RGVLFYLKPN316 WQKLLETGVW326 IDAAAQIFFS 336 LGPGFGVLLA346 FASYNKFNNN356 CYQDALVTSV366 VNCMTSFVSG376 FVIFTVLGYM 386 AEMRNEDVSE396 VAKDAGPSLL406 FITYAEAIAN416 MPASTFFAII426 FFLMLITLGL 436 DSSFAGLEGV446 ITAVLDEFPH456 VWAKRRERFV466 LAVVITCFFG476 SLVTLTFGGA 486 YVVKLLEEYA496 TGPAVLTVAL506 IEAVAVSWFY516 GITQFCRDVK526 EMLGFSPGWF 536 WRICWVAISP546 LFLLFIIASF556 LMSPPQLRLF566 QYNYPYWSII576 LGYAIGTSSF 586 ICIPTYIAYR596 LIITPGTFKE606 RIIKSITPET616
|
|||||
|
|
TYR95
3.359
ALA96
3.193
ASP98
3.157
ARG104
3.520
ALA169
3.911
ILE172
3.409
ALA173
3.526
TYR175
3.889
TYR176
4.092
ALA331
3.854
GLN332
3.134
PHE335
3.053
SER336
3.749
LEU337
4.589
GLY338
3.552
|
|||||
| PDB ID: 5I75 X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site and Br-citalopram at the allosteric site | ||||||
| Method | X-ray diffraction | Resolution | 3.49 Å | Mutation | Yes | [1] |
| PDB Sequence |
GERETWGKKV
86 DFLLSVIGYA96 VDLGNVWRFP106 YICAQNGGGA116 FLLPYTIMAI126 FGGIPLFYME 136 LALGQYHRNG146 CISIWRKICP156 IFKGIGYAIC166 IIAFYIASYY176 NTIMAWALYY 186 LISSFTDQLP196 WTSCKNSWNT206 GNCTNYFSED216 NITWTLHSTS226 PAEEFYTRHV 236 LQIHRSKGLQ246 DLGGISWQLA256 LCIMLIFTVI266 YFSIWKGVKT276 SGKVVWVTAT 286 FPYIALSVLL296 VRGATLPGAW306 RGVLFYLKPN316 WQKLLETGVW326 IDAAAQIFFS 336 LGPGFGVLLA346 FASYNKFNNN356 CYQDALVTSV366 VNCMTSFVSG376 FVIFTVLGYM 386 AEMRNEDVSE396 VAKDAGPSLL406 FITYAEAIAN416 MPASTFFAII426 FFLMLITLGL 436 DSSFAGLEGV446 ITAVLDEFPH456 VWAKRRERFV466 LAVVITCFFG476 SLVTLTFGGA 486 YVVKLLEEYA496 TGPAVLTVAL506 IEAVAVSWFY516 GITQFCRDVK526 EMLGFSPGWF 536 WRICWVAISP546 LFLLFIIASF556 LMSPPQLRLF566 QYNYPYWSII576 LGYAIGTSSF 586 ICIPTYIAYR596 LIITPGTFKE606 RIIKSITPET616
|
|||||
|
|
TYR95
3.205
ALA96
3.292
VAL97
4.987
ASP98
3.325
ALA169
4.116
ILE172
3.375
ALA173
3.526
TYR175
3.930
TYR176
4.181
PHE335
3.046
SER336
3.524
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | X-ray structures and mechanism of the human serotonin transporter. Nature. 2016 Apr 21;532(7599):334-9. | ||||
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