Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase
Fig 1
The Plasmodium falciparum M1 alanyl aminopeptidase (PfM1-AAP) with the substrates (Arg-Ala and Met-Phe), inhibitors (Bestatin and R5X) and Arg product.
The PfM1-AAP domains are coloured and labelled. The long C-terminal and short N-terminal channels and the position of residues selected for calculation of Rgyr are shown.