Molecular Interaction Between PPTI and Shakv1.1 Potassium Channel Explored by Docking and Molecular Dynamics Simulation

Abstract

PPTI, proposed as a potential dendrotoxin, which isolated from the venom of Pseudocerastes persicus has 58 amino acid residues and cross-linked by three disulfide bonds. We explored the interaction between PPTI and ShaKv1.1 potassium channel by successive application of protein-protein docking and molecular dynamic simulation. The analysis of the complexes revealed that the Lys5 residue of PPTI plugged its side chain into the channel selectivity filter. Molecular dynamic simulation in membrane environment of the complex structure resulted in docking stage confirmed the stability of the complex.