Peptide Binding to a PDZ Domain by Electrostatic Steering via Non-Native Salt Bridges

The movie is from one of the binding simulations. The protein is shown in cartoon; some important residues and the peptide are shown in sticks. A series of events before forming the stereospecific binding conformation are captured. They are featured by the hydrogen bonds between the carboxylate group of Val0 and Arg79, Lys13 and Lys72. The forming and breaking of these hydrogen bonds is highly dynamic and indicates the binding of the peptide is steered by electrostatic forces in the vicinity of the binding site.