Structure of PDB 5j5i Chain J Binding Site BS02

Receptor Information
>5j5i Chain J (length=212) 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
EDVEVSLNFRKK
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 I Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 T56 T57 R104 L112 M114
Binding residue
(residue number reindexed from 1)		Q63 T64 T65 R112 L120 M122
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: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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5j5i, PDBe:5j5i, PDBj:5j5i
PDBsum5j5i
PubMed28221788
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

[Back to BioLiP]