Structure of PDB 8bla Chain D Binding Site BS01

Receptor Information
>8bla Chain D (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPALLRLSDYLLTNYRKGVRPVRDWRKPTTVSIDVIVYAILNVDEKNQVL
TTYIWYRQYWTDEFLQWNPEDFDNITKLSIPTDSIWVPDILINEFVDVGK
SPNIPYVYIRHQGEVQNYKPLQVVTACSLDIYNFPFDVQNCSLTFTSWLH
TIQDINISLWRLPEKVKSDRSVFMNQGEWELLGVLPYFREFSMESSNYYA
EMKFYVVIRRR
Ligand information
Ligand IDVTX
InChIInChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
InChIKeyYQNWZWMKLDQSAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1)C)Sc2ccccc2N3CCNCC3
FormulaC18 H22 N2 S
NameVortioxetine;
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;
1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine
ChEMBL
DrugBank
ZINC
PDB chain8bla Chain D Residue 502 [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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PDB8bla Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT 3 receptors.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W178 M223 Y229
Binding residue
(residue number reindexed from 1)		W148 M193 Y199
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
GO:0015276 ligand-gated monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0045211 postsynaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8bla, PDBe:8bla, PDBj:8bla
PDBsum8bla
PubMed38698207
UniProtP46098|5HT3A_HUMAN 5-hydroxytryptamine receptor 3A (Gene Name=HTR3A)

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