Figure 2. A close-up view of inhibitor 2 binding at the active site of the botulinum neurotoxin serotype A endopeptidase.
The 3D model was generated by averaging 10,000 instantaneous structures obtained at 1.0-ps intervals during the last 0.5-ns period of 20 molecular dynamics simulations (2.0 ns for each simulation with a 1.0-fs time step and a unique seed for initial velocities) followed by 200 steps of energy minimization of the average structure of the entire complex.