Structure of PDB 7lwd Chain A Binding Site BS02

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 IDYG7
InChIInChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
InChIKeySGEGOXDYSFKCPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1
CACTVS 3.385NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N
FormulaC26 H27 N5 O2
Name5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
ChEMBLCHEMBL439849
DrugBankDB06684
ZINCZINC000001542113
PDB chain7lwd Chain A Residue 802 [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)		G100 R104 F335 E494 T497 P499 F556 S559 Y579
Binding residue
(residue number reindexed from 1)		G24 R28 F259 E418 T421 P423 F480 S483 Y503
Annotation score1
Binding affinityBindingDB: IC50=0.400000nM,Ki=0.5nM
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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