About: RMSD plots of the established systems with the enzymes (B1, B2 and B3) AChE of Droshophila melanogaster

4EY6

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
CYP-NAB and CYPNAT
Ligand
I40
Simulation Duration
100ns
InChIKey
CMMFHWLJZXYCTP-UHFFFAOYSA-N 
SMILES
II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
Molecular Formula
I40
Protein Details
Rapidly hydrolyzes choline released into the synapse. It can hydrolyze butyrylthiocholine.
Ligand Details
Envelope glycoprotein gp160: Oligomerizes in the host endoplasmic reticulum into predominantly trimers. In a second time, gp160 transits in the host Golgi, where glycosylation is completed. The precursor is then proteolytically cleaved in the trans-Golgi and thereby activated by cellular furin or furin-like proteases to produce gp120 and gp41.
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