Structure of PDB 6dzv Chain A Binding Site BS01

Receptor Information
>6dzv 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
KVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWID
AAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFV
IFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFF
LMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSL
VTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEM
LGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILG
YCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPE
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 chain6dzv Chain A Residue 703 [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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PDB6dzv Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		Y95 D98 F335 L337 G338 F341
Binding residue
(residue number reindexed from 1)		Y17 D20 F257 L259 G260 F263
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,Kd=400nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6dzv, PDBe:6dzv, PDBj:6dzv
PDBsum6dzv
PubMed31019304
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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