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Title

The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations

AuthorsVidossich, Pietro; Alfonso-Prieto, Mercedes; Carpena, Xavi ; Fita, Ignacio ; Loewen, Peter C.; Rovira, Carme
Issue Date2010
PublisherElsevier
CitationArchives of Biochemistry and Biophysics 500(1): 37-44 (2010)
AbstractThe enzymatic cycle of hydroperoxidases involves the resting Fe(III) state of the enzyme and the high-valent iron intermediates Compound I and Compound II. These states might be characterized by X-ray crystallography and the transition pathways between each state can be investigated using atomistic simulations. Here we review our recent work in the modeling of two key steps of the enzymatic reaction of hydroperoxidases: the formation of Cpd I in peroxidase and the reduction of Cpd I in catalase. It will be shown that small conformational motions of distal side residues (His in peroxidases and His/Asn in catalases), not,or only partially, revealed by the available X-ray structures, play an important role in the catalytic processes examined. © 2010 Elsevier Inc.
URIhttp://hdl.handle.net/10261/87468
DOI10.1016/j.abb.2010.04.021
Identifiersdoi: 10.1016/j.abb.2010.04.021
issn: 0003-9861
e-issn: 1096-0384
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