Structure of PDB 4bfq Chain A Binding Site BS01

Receptor Information
>4bfq Chain A (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER
Ligand information
Ligand ID083
InChIInChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)
InChIKeyYKSJLEVXPOMXPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C
CACTVS 3.385Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
ACDLabs 12.01n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C
FormulaC21 H18 N6
Name4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
ChEMBLCHEMBL148401
DrugBank
ZINCZINC000027554789
PDB chain4bfq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bfq Assembly of a Pi-Pi Stack of Ligands in the Binding Site of an Acetylcholine Binding Protein
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y91 Y186 C188 Y193
Binding residue
(residue number reindexed from 1)		Y91 Y186 C188 Y193
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: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:4bfq, PDBe:4bfq, PDBj:4bfq
PDBsum4bfq
PubMed23695669
UniProtQ8WSF8

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