Structure of PDB 4qab Chain E Binding Site BS02

Receptor Information
>4qab Chain E (length=207) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEIT
NEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKP
EVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTH
HSREISVDPTSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVS
LNFRKKG
Ligand information
Ligand IDKK2
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)
InChIKeyXZLXJMNYYMKDDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F
CACTVS 3.385Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3
FormulaC15 H15 F3 N4 O
Name4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
ChEMBL
DrugBank
ZINCZINC000098209080
PDB chain4qab Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qab Structural basis for cooperative interactions of substituted 2-aminopyrimidines with the acetylcholine binding protein.
Resolution2.984 Å
Binding residue
(original residue number in PDB)		Y89 S142 W143 Y185 Y192
Binding residue
(residue number reindexed from 1)		Y94 S147 W148 Y187 Y194
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qab, PDBe:4qab, PDBj:4qab
PDBsum4qab
PubMed25006260
UniProtP58154|ACHP_LYMST Acetylcholine-binding protein

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