Structure of PDB 5j5i Chain B Binding Site BS01

Receptor Information
>5j5i Chain B (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 ID6GM
InChIInChI=1S/C22H20N6O/c23-22-26-20(16-7-9-19(29)10-8-16)13-21(27-22)28(14-17-5-1-3-11-24-17)15-18-6-2-4-12-25-18/h1-13,29H,14-15H2,(H2,23,26,27)
InChIKeyLXSAXBJSZAHFFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O
CACTVS 3.385Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
ACDLabs 12.01c1cc(ccc1c2nc(N)nc(c2)N(Cc3ccccn3)Cc4ccccn4)O
FormulaC22 H20 N6 O
Name4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
ChEMBL
DrugBank
ZINCZINC000584904742
PDB chain5j5i Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j5i Substituted 2-Aminopyrimidines Selective for alpha 7-Nicotinic Acetylcholine Receptor Activation and Association with Acetylcholine Binding Proteins.
Resolution2.326 Å
Binding residue
(original residue number in PDB)		Q55 T57 R104 L112 M114 Y164
Binding residue
(residue number reindexed from 1)		Q63 T65 R112 L120 M122 Y172
Annotation score1
Binding affinityMOAD: Kd=0.13uM
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:5j5i, PDBe:5j5i, PDBj:5j5i
PDBsum5j5i
PubMed28221788
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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