Structure of PDB 6np0 Chain C Binding Site BS01

Receptor Information
>6np0 Chain C (length=395) 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
LVHKQDLQRPVPDWLRHLVLDRIAWILCLLAVRGLLQELSSIRHFLEKRD
EMREVARDWLRVGYVLDRLLFRIYLLAVLAYSITLVTLWSIWHYS
Ligand information
Ligand IDCWB
InChIInChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-
InChIKeyMFWNKCLOYSRHCJ-BTTYYORXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
ACDLabs 12.01O=C(c2nn(c1ccccc12)C)NC4CC3N(C)C(CCC3)C4
OpenEye OEToolkits 1.9.2Cn1c2ccccc2c(n1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C
OpenEye OEToolkits 1.9.2Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C
CACTVS 3.385CN1[CH]2CCC[CH]1CC(C2)NC(=O)c3nn(C)c4ccccc34
FormulaC18 H24 N4 O
Name1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;
GRANISETRON
ChEMBLCHEMBL1290003
DrugBankDB00889
ZINCZINC000100018854
PDB chain6np0 Chain C Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6np0 Molecular mechanism of setron-mediated inhibition of full-length 5-HT3Areceptor.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		T154 W156 F199 I201 Y207
Binding residue
(residue number reindexed from 1)		T148 W150 F193 I195 Y201
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:6np0, PDBe:6np0, PDBj:6np0
PDBsum6np0
PubMed31324772
UniProtP23979|5HT3A_MOUSE 5-hydroxytryptamine receptor 3A (Gene Name=Htr3a)

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