Fig. 3
Molecular docking and molecular dynamic simulations for LO-Mt-Ch complex; a final structure from docking to the srtA, b structure of complex after relaxation showing LPQTG recognized by srtA. c Energy changes during simulation. d The conformation of residues Gln172, Val193 and Arg197 (green) in binding site during interaction with LPQTG (yellow). e 2D interaction diagram for the binding site of srtA with LPQTG. Arg 197 intercts with the bond between Thr and Glys. LO-Mt-Ch complex is gray, srtA is green and LPQTG peptide is yellow with stick atoms