Structure of PDB 6w1m Chain B Binding Site BS01

Receptor Information
>6w1m Chain B (length=394) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTQPALLRLSDHLLANYKKGVRPVRDWRKPTTVSIDVIMYAILNVDEKNQ
VLTTYIWYRQYWTDEFLQWTPEDFDNVTKLSIPTDSIWVPDILINEFVDV
GKSPNIPYVYVHHRGEVQNYKPLQLVTACSLDIYNFPFDVQNCSLTFTSW
LHTIQDINITLWRSPEEVRSDKSIFINQGEWELLEVFPQFKEFSIDISNS
YAEMKFYVIIRRRPLFYAVSLLLPSIFLMVVDIVGFCLPPDSGERVSFKI
TLLLGYSVFLIIVSDTLPATAIGTPLIGVYFVVCMALLVISLAETIFIVR
LVHKQDLQRPVPDWLRHLVLDRIAWILCLAVRGLLQELSSIRHFLEKRDE
MREVARDWLRVGYVLDRLLFRIYLLAVLAYSITLVTLWSIWHYS
Ligand information
Ligand IDS87
InChIInChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyFELGMEQIXOGIFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O
CACTVS 3.385Cn1c2CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14
CACTVS 3.385Cn1c2CC[CH](Cn3ccnc3C)C(=O)c2c4ccccc14
FormulaC18 H19 N3 O
Nameondansetron;
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one
ChEMBLCHEMBL46
DrugBankDB00904
ZINC
PDB chain6w1m Chain B Residue 508 [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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PDB6w1m High-resolution structures of multiple 5-HT 3A R-setron complexes reveal a novel mechanism of competitive inhibition.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		W156 Y207
Binding residue
(residue number reindexed from 1)		W150 Y201
Annotation score1
Binding affinityBindingDB: Ki=12nM
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
GO:0022850 serotonin-gated monoatomic cation channel activity
GO:0042802 identical protein binding
GO:0051378 serotonin binding
GO:0099507 ligand-gated monoatomic ion channel activity involved in regulation of presynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0007210 serotonin receptor signaling pathway
GO:0034220 monoatomic ion transmembrane transport
GO:0098662 inorganic cation transmembrane transport
GO:0099505 regulation of presynaptic membrane potential
GO:0140227 serotonin-gated cation-selective signaling pathway
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0032154 cleavage furrow
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:1904602 serotonin-activated cation-selective channel complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w1m, PDBe:6w1m, PDBj:6w1m
PDBsum6w1m
PubMed33063666
UniProtP23979|5HT3A_MOUSE 5-hydroxytryptamine receptor 3A (Gene Name=Htr3a)

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