Structure of PDB 5j5f Chain C Binding Site BS02

Receptor Information
>5j5f Chain C (length=213) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVN
EITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAI
SKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGS
WTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAY
EDVEVSLNFRKKG
Ligand information
Ligand ID6GH
InChIInChI=1S/C20H18N6S/c21-20-24-18(15-7-10-27-14-15)11-19(25-20)26(12-16-5-1-3-8-22-16)13-17-6-2-4-9-23-17/h1-11,14H,12-13H2,(H2,21,24,25)
InChIKeyGNKFSGIISAKKRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccsc4
ACDLabs 12.01c4c(CN(c2cc(c1ccsc1)nc(n2)N)Cc3ccccn3)nccc4
CACTVS 3.385Nc1nc(cc(n1)c2cscc2)N(Cc3ccccn3)Cc4ccccn4
FormulaC20 H18 N6 S
NameN~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL4533770
DrugBank
ZINCZINC000584904704
PDB chain5j5f Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j5f Substituted 2-Aminopyrimidines Selective for alpha 7-Nicotinic Acetylcholine Receptor Activation and Association with Acetylcholine Binding Proteins.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Y89 W143 T144 Y185 C187 C188 Y192
Binding residue
(residue number reindexed from 1)		Y97 W151 T152 Y193 C195 C196 Y200
Annotation score1
Binding affinityMOAD: Kd=0.33uM
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: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:0005576 extracellular region
GO:0016020 membrane
GO:0043005 neuron projection
GO:0043083 synaptic cleft
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:5j5f, PDBe:5j5f, PDBj:5j5f
PDBsum5j5f
PubMed28221788
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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