Structure of PDB 4qaa Chain E Binding Site BS01

Receptor Information
>4qaa Chain E (length=205) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVN
EITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAI
SKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGS
WTHHSREISVDPTSDDSEYFSQYSRFEILDVTQKKNSVTEAYEDVEVSLN
FRKKG
Ligand information
Ligand IDKK1
InChIInChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)
InChIKeyHPTZTRACBOHBMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2
ACDLabs 12.01n2c(c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCNc1cc(nc(n1)N)c2ccc(cc2)OC
FormulaC19 H28 N4 O
Name6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000098209079
PDB chain4qaa Chain D Residue 301 [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]
PDB4qaa Structural basis for cooperative interactions of substituted 2-aminopyrimidines with the acetylcholine binding protein.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W53 L112 Y164 S166
Binding residue
(residue number reindexed from 1)		W61 L120 Y169 S171
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:4qaa, PDBe:4qaa, PDBj:4qaa
PDBsum4qaa
PubMed25006260
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

[Back to BioLiP]