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Título: | Oxygen binding to catalase-peroxidase |
Autor: | Vidossich, Pietro; Carpena, Xavi CSIC ORCID; Loewen, Peter C.; Fita, Ignacio CSIC ORCID ; Rovira, Carme | Palabras clave: | Heme enzymes Peroxidases Density functional calculations Car−Parrinello method |
Fecha de publicación: | 2011 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry Letters 2(3): 196- 200 (2011) | Resumen: | By means of quantum mechanics/molecular mechanics calculations, we show that binding of dioxygen to the FeIII enzyme catalase-peroxidase (KatG), responsible for activating the antitubercular drug isoniazid, is possible in the absence of an external reducing agent, thanks to the unique electronic properties of the active site Met-Tyr-Trp adduct. The calculations give support to recent experimental observations suggesting that KatG activates molecular oxygen and suggest that dioxygen activation may be achieved in other enzymes by inserting a residue with low ionization potential near the active site. © 2011 American Chemical Society. | URI: | http://hdl.handle.net/10261/87657 | DOI: | 10.1021/jz1015795 | Identificadores: | doi: 10.1021/jz1015795 e-issn: 1948-7185 |
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