Fragment-based modeling of NAD binding to the catalytic subunits of diphtheria and pertussis toxins.

@article{Cummings1998FragmentbasedMO,
  title={Fragment-based modeling of NAD binding to the catalytic subunits of diphtheria and pertussis toxins.},
  author={Maxwell D Cummings and T N Hart and Randy J Read},
  journal={Proteins},
  year={1998},
  volume={31 3},
  pages={282-98}
}
We describe a novel application of a fragment-based ligand docking technique; similar methods are commonly applied to the de novo design of ligands for target protein binding sites. We have used several new flexible docking and superposition tools, as well as a more conventional rigid-body (fragment) docking method, to examine NAD binding to the catalytic subunits of diphtheria (DT) and pertussis (PT) toxins, and to propose a model of the NAD-PT complex. Docking simulations with the rigid NAD… CONTINUE READING