Packing defects as selectivity switches for drug-based protein inhibitors.

  title={Packing defects as selectivity switches for drug-based protein inhibitors.},
  author={Ariel Fern{\'a}ndez and Ridgway Scott and R. Stephen Berry},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  volume={103 2},
The conservation of structure across homolog proteins often diffuses the impact of drug-based inhibition by promoting alternative protein-ligand associations that may lead to toxic side effects. However, sticky packing defects are typically not conserved across homologs, making them valuable a priori targets to enhance specificity. By introducing a homology to quantify packing differences among proteins, we enable a previously undescribed strategy for the design of highly selective drug… CONTINUE READING
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