Title : Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase--a density functional study.

Pub. Date : 2008 Aug

PMID : 18331758






1 Functional Relationships(s)
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1 To investigate these suggestions, we have used density functional theory to study the structure, spectra, and reduction potential of 25 models of myeloperoxidase in the reduced (Fe(II)) and oxidized (Fe(III)) states, as well as in the compound I (formally Fe(V)O) and II (Fe(IV)O or Fe(IV)OH) states, using appropriate models of the linkages to the Asp, Glu, and Met residues (including the back-bone connection between Glu-242 and Met-243) in varying combinations. Methionine myeloperoxidase Homo sapiens