Structure of PDB 2yme Chain E Binding Site BS01

Receptor Information
>2yme Chain E (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYWERQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER
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 chain2yme Chain D Residue 1207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yme Structural Basis of Ligand Recognition in 5-Ht3 Receptors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W53 R55 I116
Binding residue
(residue number reindexed from 1)		W53 R55 I116
Annotation score1
Binding affinityMOAD: Kd=343uM
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:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0007268 chemical synaptic transmission
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
GO:0050877 nervous system process
GO:0060078 regulation of postsynaptic membrane potential
GO:0060079 excitatory postsynaptic potential
Cellular Component
GO:0016020 membrane
GO:0043005 neuron projection
GO:0045202 synapse
GO:0098794 postsynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2yme, PDBe:2yme, PDBj:2yme
PDBsum2yme
PubMed23196367
UniProtQ8WSF8

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