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 | Ibogaine | Ligand Info | |||
| Canonical SMILES | CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC | ||||
| InChI | 1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1 | ||||
| InChIKey | HSIBGVUMFOSJPD-CFDPKNGZSA-N | ||||
| PubChem Compound ID | 197060 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6DZZ Cryo-EM Structure of the wild-type human serotonin transporter in complex with ibogaine and 15B8 Fab in the inward conformation | ||||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | No | [1] |
| PDB Sequence |
ERETWGKKVD
87 FLLSVIGYAV97 DLGNVWRFPY107 ICYQNGGGAF117 LLPYTIMAIF127 GGIPLFYMEL 137 ALGQYHRNGC147 ISIWRKICPI157 FKGIGYAICI167 IAFYIASYYN177 TIMAWALYYL 187 ISSFTDQLPW197 TSCKNSWNTG207 NCTNYFSEDN217 ITWTLHSTSP227 AEEFYTRHVL 237 QIHRSKGLQD247 LGGISWQLAL257 CIMLIFTVIY267 FSIWKGVKTS277 GKVVWVTATF 287 PYIILSVLLV297 RGATLPGAWR307 GVLFYLKPNW317 QKLLETGVWI327 DAAAQIFFSL 337 GPGFGVLLAF347 ASYNKFNNNC357 YQDALVTSVV367 NCMTSFVSGF377 VIFTVLGYMA 387 EMRNEDVSEV397 AKDAGPSLLF407 ITYAEAIANM417 PASTFFAIIF427 FLMLITLGLD 437 STFAGLEGVI447 TAVLDEFPHV457 WAKRRERFVL467 AVVITCFFGS477 LVTLTFGGAY 487 VVKLLEEYAT497 GPAVLTVALI507 EAVAVSWFYG517 ITQFCRDVKE527 MLGFSPGWFW 537 RICWVAISPL547 FLLFIICSFL557 MSPPQLRLFQ567 YNYPYWSIIL577 GYCIGTSSFI 587 CIPTYIAYRL597 IITPGTFKER607 IIKSITPETP617
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| PDB ID: 6DZY Cryo-EM structure of the ts2-active human serotonin transporter in complex with 15B8 Fab and 8B6 ScFv bound to ibogaine | ||||||
| Method | Electron microscopy | Resolution | 4.10 Å | Mutation | No | [1] |
| PDB Sequence |
RETWGKKVDF
88 LLSVIGYAVD98 LGNVWRFPYI108 CYQNGGGAFL118 LPYTIMAIFG128 GIPLFYMELA 138 LGQYHRNGCI148 SIWRKICPIF158 KGIGYAICII168 AFYIASYYNT178 IMAWALYYLI 188 SSFTDQLPWT198 SCKNSWNTGN208 CTNYFSEDNI218 TWTLHSTSPA228 EEFYTRHVLQ 238 IHRSKGLQDL248 GGISWQLALC258 IMLIFTVIYF268 SIWKGVKTSG278 KVVWVTATFP 288 YIALSVLLVR298 GATLPGAWRG308 VLFYLKPNWQ318 KLLETGVWID328 AAAQIFFSLG 338 PGFGVLLAFA348 SYNKFNNNCY358 QDALVTSVVN368 CMTSFVSGFV378 IFTVLGYMAE 388 MRNEDVSEVA398 KDAGPSLLFI408 TYAEAIANMP418 ASTFFAIIFF428 LMLITLGLDS 438 SFAGLEGVIT448 AVLDEFPHVW458 AKRRERFVLA468 VVITCFFGSL478 VTLTFGGAYV 488 VKLLEEYATG498 PAVLTVALIE508 AVAVSWFYGI518 TQFCRDVKEM528 LGFSPGWFWR 538 ICWVAISPLF548 LLFIIASFLM558 SPPQLRLFQY568 NYPYWSIILG578 YAIGTSSFIC 588 IPTYIAYRLI598 ITPGTFKERI608 IKSITPE
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| PDB ID: 6DZV Wild type human serotonin transporter in complex with 15B8 Fab bound to ibogaine in occluded conformation | ||||||
| Method | Electron microscopy | Resolution | 4.20 Å | Mutation | No | [1] |
| PDB Sequence |
RETWGKKVDF
88 LLSVIGYAVD98 LGNVWRFPYI108 CYQNGGGAFL118 LPYTIMAIFG128 GIPLFYMELA 138 LGQYHRNGCI148 SIWRKICPIF158 KGIGYAICII168 AFYIASYYNT178 IMAWALYYLI 188 SSFTDQLPWT198 SCKNSWNTGN208 CTNYFSEDNI218 TWTLHSTSPA228 EEFYTRHVLQ 238 IHRSKGLQDL248 GGISWQLALC258 IMLIFTVIYF268 SIWKGVKTSG278 KVVWVTATFP 288 YIILSVLLVR298 GATLPGAWRG308 VLFYLKPNWQ318 KLLETGVWID328 AAAQIFFSLG 338 PGFGVLLAFA348 SYNKFNNNCY358 QDALVTSVVN368 CMTSFVSGFV378 IFTVLGYMAE 388 MRNEDVSEVA398 KDAGPSLLFI408 TYAEAIANMP418 ASTFFAIIFF428 LMLITLGLDS 438 TFAGLEGVIT448 AVLDEFPHVW458 AKRRERFVLA468 VVITCFFGSL478 VTLTFGGAYV 488 VKLLEEYATG498 PAVLTVALIE508 AVAVSWFYGI518 TQFCRDVKEM528 LGFSPGWFWR 538 ICWVAISPLF548 LLFIICSFLM558 SPPQLRLFQY568 NYPYWSIILG578 YCIGTSSFIC 588 IPTYIAYRLI598 ITPGTFKERI608 IKSITPE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport. Nature. 2019 May;569(7754):141-145. | ||||
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