Structure of PDB 5j5f Chain C Binding Site BS01

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 B Residue 305 [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)		Q55 T57 R104 M114 Y164
Binding residue
(residue number reindexed from 1)		Q63 T65 R112 M122 Y172
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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