Structure of PDB 6w1j Chain E Binding Site BS01

Receptor Information
>6w1j Chain E (length=393) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQPALLRLSDHLLANYKKGVRPVRDWRKPTTVSIDVIMYAILNVDEKNQV
LTTYIWYRQYWTDEFLQWTPEDFDNVTKLSIPTDSIWVPDILINEFVDVG
KSPNIPYVYVHHRGEVQNYKPLQLVTACSLDIYNFPFDVQNCSLTFTSWL
HTIQDINITLWRSPEEVRSDKSIFINQGEWELLEVFPQFKEFSIDISNSY
AEMKFYVIIRRRPLFYAVSLLLPSIFLMVVDIVGFCLPPDSGERVSFKIT
LLLGYSVFLIIVSDTLPATAIGTPLIGVYFVVCMALLVISLAETIFIVRL
VHKQDLQRPVPDWLRHLVLDRIAWILCLAVRGLLQELSSIRHFLEKRDEM
REVARDWLRVGYVLDRLLFRIYLLAVLAYSITLVTLWSIWHYS
Ligand information
Ligand IDS7Y
InChIInChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyJSWZEAMFRNKZNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O
CACTVS 3.385Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14
FormulaC17 H18 N4 O
Namealosetron;
5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
ChEMBLCHEMBL1110
DrugBankDB00969
ZINCZINC000013537284
PDB chain6w1j Chain A 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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PDB6w1j High-resolution structures of multiple 5-HT 3A R-setron complexes reveal a novel mechanism of competitive inhibition.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		I44 W63 R65
Binding residue
(residue number reindexed from 1)		I37 W56 R58
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
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:6w1j, PDBe:6w1j, PDBj:6w1j
PDBsum6w1j
PubMed33063666
UniProtP23979|5HT3A_MOUSE 5-hydroxytryptamine receptor 3A (Gene Name=Htr3a)

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