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 | Br-paroxetine | Ligand Info | |||
| Canonical SMILES | C1CNCC(C1C2=CC=C(C=C2)Br)COC3=CC4=C(C=C3)OCO4 | ||||
| InChI | 1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | ||||
| InChIKey | SESIBYYWBYIMLH-YOEHRIQHSA-N | ||||
| PubChem Compound ID | 145994859 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6VRK Cryo-EM structure of the wild-type human serotonin transporter complexed with Br-paroxetine and 8B6 Fab | ||||||
| Method | Electron microscopy | Resolution | 4.10 Å | Mutation | No | [1] |
| PDB Sequence |
GERETWGKKV
86 DFLLSVIGYA96 VDLGNVWRFP106 YICYQNGGGA116 FLLPYTIMAI126 FGGIPLFYME 136 LALGQYHRNG146 CISIWRKICP156 IFKGIGYAIC166 IIAFYIASYY176 NTIMAWALYY 186 LISSFTDQLP196 WTSCKNSWNT206 GNCTNYFSED216 NITWTLHSTS226 PAEEFYTRHV 236 LQIHRSKGLQ246 DLGGISWQLA256 LCIMLIFTVI266 YFSIWKGVKT276 SGKVVWVTAT 286 FPYIILSVLL296 VRGATLPGAW306 RGVLFYLKPN316 WQKLLETGVW326 IDAAAQIFFS 336 LGPGFGVLLA346 FASYNKFNNN356 CYQDALVTSV366 VNCMTSFVSG376 FVIFTVLGYM 386 AEMRNEDVSE396 VAKDAGPSLL406 FITYAEAIAN416 MPASTFFAII426 FFLMLITLGL 436 DSTFAGLEGV446 ITAVLDEFPH456 VWAKRRERFV466 LAVVITCFFG476 SLVTLTFGGA 486 YVVKLLEEYA496 TGPAVLTVAL506 IEAVAVSWFY516 GITQFCRDVK526 EMLGFSPGWF 536 WRICWVAISP546 LFLLFIICSF556 LMSPPQLRLF566 QYNYPYWSII576 LGYCIGTSSF 586 ICIPTYIAYR596 LIITPGTFKE606 RIIKSITPET616 P
|
|||||
|
|
TYR95
2.465
ALA96
3.946
VAL97
4.172
ASP98
3.139
ALA169
3.288
ILE172
3.378
ALA173
3.273
TYR176
4.390
PHE335
3.296
SER336
3.818
LEU337
4.456
|
|||||
| PDB ID: 6W2B Anomalous bromine signal reveals the position of Br-paroxetine complexed with the serotonin transporter at the central site | ||||||
| Method | X-ray diffraction | Resolution | 4.70 Å | Mutation | No | [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 LGLDSTFAGL443 EGVITAVLDE453 FPHVWAKRRE463 RFVLAVVITC473 FFGSLVTLTF 483 GGAYVVKLLE493 EYATGPAVLT503 VALIEAVAVS513 WFYGITQFCR523 DVKEMLGFSP 533 GWFWRICWVA543 ISPLFLLFII553 ASFLMSPPQL563 RLFQYNYPYW573 SIILGYAIGT 583 SSFICIPTYI593 AYRLIITPGT603 FKERIIKSIT613 PETP
|
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Chemical and structural investigation of the paroxetine-human serotonin transporter complex. Elife. 2020 Jul 3;9:e56427. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.