About: RMSD plots of the established systems with the enzymes (A1, A2 and A3) AChE human.

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Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: study of the binding mode via docking and molecular dynamics simulations

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Details.

Scientist
Jorddy Neves
Protein
CYP2A13
Ligand
GNT
Simulation Duration
100ns
InChIKey
ASUTZQLVASHGKV-JDFRZJQESA-N 
SMILES
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O  
Molecular Formula
C17H21NO3 
Protein Details
Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis.
Ligand Details
Glycosyltransferase that can synthesize all known mucin beta 6 N-acetylglucosaminides. Mediates core 2 and core 4 O-glycan branching, 2 important steps in mucin-type biosynthesis. Has also I-branching enzyme activity by converting linear into branched poly-N-acetyllactosaminoglycans, leading to introduce the blood group I antigen during embryonic development.
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