A DFT study of nucleobase dealkylation by the DNA repair enzyme AlkB.

@article{Liu2009ADS,
  title={A DFT study of nucleobase dealkylation by the DNA repair enzyme AlkB.},
  author={Haining Liu and Jorge Llano and James W. Gauld},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 14},
  pages={4887-98}
}
Oxidative dealkylation is a unique mechanistic pathway found in the alpha-ketoglutarate-Fe(II)-dependent AlkB family of enzymes to remove the alkylation damage to DNA bases and regenerate nucleobases to their native state. The B3LYP density functional combined with a self-consistent reaction field was used to explore the triplet, quintet, and septet spin-state potential energy surfaces of the multistep catalytic mechanism of AlkB. The mechanism was found to consist of four stages. First… CONTINUE READING

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