Structure of PDB 4qac Chain E Binding Site BS02

Receptor Information
>4qac Chain E (length=211) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNE
ITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAIS
KPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSW
THHSREISVDPTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYED
VEVSLNFRKKG
Ligand information
Ligand IDKK3
InChIInChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)
InChIKeyYZEUYKXNCFTYAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F
CACTVS 3.385CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N
FormulaC17 H19 F3 N4
Name4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
ChEMBL
DrugBank
ZINCZINC000098209081
PDB chain4qac Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qac Structural basis for cooperative interactions of substituted 2-aminopyrimidines with the acetylcholine binding protein.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y89 W143 Y185 Y192
Binding residue
(residue number reindexed from 1)		Y96 W150 Y191 Y198
Annotation score1
Binding affinityMOAD: Kd=0.0004uM
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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Biological Process
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Cellular Component
External links
PDB RCSB:4qac, PDBe:4qac, PDBj:4qac
PDBsum4qac
PubMed25006260
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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