A Water Molecule Residing in the Fe_a3³⁺···Cu_B²⁺ Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study.

ABSTRACT: Although the dinuclear center (DNC) of the resting oxidized "as-isolated" cytochrome c oxidase (CcO) is not a catalytically active state, its detailed structure, especially the nature of the bridging species between the Fe_a3³⁺ and Cu_B²⁺ metal sites, is still both relevant and unsolved. Recent crystallographic work has shown an extended electron density for a peroxide type dioxygen species (O1-O2) bridging the Fe_a3 and Cu_B centers. In this paper, our density functional theory (DFT) calculations show that the observed peroxide type electron density between the two metal centers is most likely a mistaken analysis due to overlap of the electron density of a water molecule located at different positions between appa

SUBMITTER: Han Du WG 

PROVIDER: S-EPMC8114904 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature