Structure of PDB 6dzy Chain A Binding Site BS01

Receptor Information
>6dzy Chain A (length=537) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFG
GIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNT
IMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPA
EEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSG
KVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWID
AAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFV
IFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFF
LMLITLGLDSSFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSL
VTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEM
LGFSPGWFWRICWVAISPLFLLFIIASFLMSPPQLRLFQYNYPYWSIILG
YAIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPE
Ligand information
Ligand IDHJM
InChIInChI=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
InChIKeyHSIBGVUMFOSJPD-CFDPKNGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4c3[nH]c5ccc(OC)cc45)C2
OpenEye OEToolkits 2.0.7CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@](C2)CCc4c3[nH]c5c4cc(cc5)OC
CACTVS 3.385CC[CH]1C[CH]2C[CH]3[CH]1[N](CCc4c3[nH]c5ccc(OC)cc45)C2
OpenEye OEToolkits 2.0.7CCC1CC2CC3C1N(C2)CCc4c3[nH]c5c4cc(cc5)OC
ACDLabs 12.01N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC
FormulaC20 H26 N2 O
Name(5beta)-12-methoxyibogamine
ChEMBLCHEMBL1215855
DrugBank
ZINCZINC000000402995
PDB chain6dzy Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6dzy Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		Y95 A96 D98 I172 A173 Y176 F335 F341 G442 L443
Binding residue
(residue number reindexed from 1)		Y17 A18 D20 I94 A95 Y98 F257 F263 G364 L365
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.52,Ki=3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6dzy, PDBe:6dzy, PDBj:6dzy
PDBsum6dzy
PubMed31019304
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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