Figure 6

Conformations Apl_AvBD2 and its mutants during the MD simulation experiments for 1000 ps. The initial and final conformations are shown. Apl_AvBD2 form a stable dimer in the simulation system. The amino acids in the wild peptide are shown as sticks in different colours. The positions of amino acids in the mature peptide region selected for arginine substitution are represented as follows; red: 7^th position (Phenylalanine to Arginine), yellow: 11^th position (Isoleucine to Arginine), Magenta: 24^th position (Valine to Arginine), Orange: 38^th position (Serine to Arginine). The C-terminal residues form a distinct 'claw region (indicated by arrows) of the wild type Apl_AvBD2. In all the mutants, the shape and orientation of this claw region became less distinct during simulation.