A Water Dimer Shift Activates a Proton Pumping Pathway in the P_R → F Transition of ba₃ Cytochrome c Oxidase.

ABSTRACT: Broken-symmetry density functional calculations have been performed on the [Fe_a3⁴⁺,Cu_B²⁺] state of the dinuclear center (DNC) for the P_R → F part of the catalytic cycle of ba₃ cytochrome c oxidase (CcO) from Thermus thermophilus (Tt), using the OLYP-D3-BJ functional. The calculations show that the movement of the H₂O molecules in the DNC affects the pK_a values of the residue side chains of Tyr237 and His376⁺, which are crucial for proton transfer/pumping in ba₃ CcO from Tt. The calculated lowest energy structure of the DNC in the [Fe_a3⁴⁺,Cu_B²⁺] state (state F) is of the form Fe_a3⁴⁺═O^2-···Cu_B

SUBMITTER: Han Du WG 

PROVIDER: S-EPMC5825212 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature