Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme

@article{Leopoldini2008TheoreticalIO,
  title={Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme},
  author={Monica Leopoldini and T. Marino and M. Toscano},
  journal={Theoretical Chemistry Accounts},
  year={2008},
  volume={120},
  pages={459-466}
}
The mechanism of the transcriptional coregulator protein arginine deiminase 4 (PAD4) in catalyzing the calcium-dependent conversion of specific arginine residues to citrulline and ammonia, was studied in the framework of density functional theory using the hybrid B3LYP exchange correlation potential and a medium-large basis set. Active site of enzyme was modeled by four key catalytic residues: Asp350, His471, Asp473 and Cys645. A guanidinium-containing derivative was considered as substrate… Expand
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