Structure of PDB 4qab Chain A Binding Site BS02

Receptor Information
>4qab Chain A (length=208) Species: 6523 (Lymnaea stagnalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVN
EITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAI
SKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGS
WTHHSREISVDPTDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEV
SLNFRKKG
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
Global viewLocal viewStructure summary

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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)		W53 M114 Y164
Binding residue
(residue number reindexed from 1)		W61 M122 Y167
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Kd=0.2nM
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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