Structure of PDB 6np0 Chain B Binding Site BS02

Receptor Information
>6np0 Chain B (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)		D42 I44 R65 R169
Binding residue
(residue number reindexed from 1)		D36 I38 R59 R163
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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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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