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Title

Theory uncovers the role of the methionine–tyrosine–tryptophan radical adduct in the catalase reaction of katGs: O2 release mediated by proton‐coupled electron transfer

AuthorsWang, Binju; Fita, Ignacio ; Rovira, Carme
KeywordsCatalase
KatG
Metadynamics
PCET
QM/MM
Issue Date6-Apr-2018
PublisherJohn Wiley & Sons
CitationChemistry - a European Journal 24(20): 5388-5395 (2018)
AbstractCatalase–peroxidases (KatGs) are bifunctional enzymes exhibiting both peroxidase and substantial catalase activities. It is widely recognized from experiments that the catalatic activity of KatGs is correlated with a unique covalent adduct (M‐Y‐W) formed in the active site, but the exact role of this adduct was elusive up to now. Here, quantum mechanical/molecular mechanical (QM/MM) calculations and QM/MM metadynamics are employed to elucidate the molecular mechanism and the role of M‐Y‐W adduct in the catalase reaction. It is shown that O2 formation proceeds through a mechanism involving proton‐coupled electron transfer (PCET). The M‐Y‐W cation radical adduct, which is close to the heme, His112 and the HOO. radical intermediate, acts as an electron sink during the PCET process. The present study also highlights the structural differences and functional similarities between KatGs and monofunctional catalases
Publisher version (URL)https://doi.org/10.1002/chem.201706076
URIhttp://hdl.handle.net/10261/174360
DOI10.1002/chem.201706076
ISSN0947-6539
E-ISSN1521-3765
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