QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential cytochrome p450 of Mycobacterium tuberculosis.

@article{Dumas2014QMMMSO,
  title={QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential cytochrome p450 of Mycobacterium tuberculosis.},
  author={Victoria G. Dumas and Lucas A. Defelipe and Ariel A. Petruk and Adrian Gustavo Turjanski and Marcelo A. Marti},
  journal={Proteins},
  year={2014},
  volume={82 6},
  pages={1004-21}
}
Among 20 p450s of Mycobacterium tuberculosis (Mt), CYP121 has received an outstanding interest, not only due to its essentiality for bacterial viability but also because it catalyzes an unusual carbon-carbon coupling reaction. Based on the structure of the substrate bound enzyme, several reaction mechanisms were proposed involving first Tyr radical formation, second Tyr radical formation, and C-C coupling. Key and unknown features, being the nature of the species that generate the first and… CONTINUE READING
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