Structure of PDB 7lwd Chain A Binding Site BS01

Receptor Information
>7lwd Chain A (length=541) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAI
FGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYY
NTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTS
PAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKT
SGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVW
IDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSG
FVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAII
FFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFG
SLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVK
EMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSII
LGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETP
Ligand information
Ligand IDIXX
InChIInChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyBCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cccc3
ACDLabs 10.04c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccccc13
FormulaC19 H24 N2
Name3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;
10,11-Dehydroimipramine;
Depramine
ChEMBLCHEMBL11
DrugBankDB00458
ZINCZINC000000020245
PDB chain7lwd Chain A Residue 801 [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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PDB7lwd The antidepressant drug vilazodone is an allosteric inhibitor of the serotonin transporter.
Resolution3.65 Å
Binding residue
(original residue number in PDB)		Y95 D98 I172 F341 S438 G442
Binding residue
(residue number reindexed from 1)		Y19 D22 I96 F265 S362 G366
Annotation score1
Binding affinityBindingDB: IC50=8.8nM,Ki=20nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:7lwd, PDBe:7lwd, PDBj:7lwd
PDBsum7lwd
PubMed34417466
UniProtP31645|SC6A4_HUMAN Sodium-dependent serotonin transporter (Gene Name=SLC6A4)

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