Electron transfer pathways in cytochrome c oxidase

M. Fátima Lucas, Denis L. Rousseau, Victor Guallar

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Mixed quantum mechanical/molecular mechanics calculations were used to explore the electron pathway of the terminal electron transfer enzyme, cytochrome c oxidase. This enzyme catalyzes the reduction of molecular oxygen to water in a multiple step process. Density functional calculations on the three redox centers allowed for the characterization of the electron transfer mechanism, following the sequence CuA → heme a → heme a3. This process is largely affected by the presence of positive charges, confirming the possibility of a proton coupled electron transfer. An extensive mapping of all residues involved in the electron transfer, between the CuA center (donor) and the O2 reduction site heme a 3-CuB (receptor), was obtained by selectively activating/deactivating different quantum regions. The method employed, called QM/MM e-pathway, allowed the identification of key residues along the possible electron transfer paths, consistent with experimental data. In particular, the role of arginines 481 and 482 appears crucial in the CuA → heme a and in the heme a → heme a3 electron transfer processes. This article is part of a Special Issue entitled: Allosteric cooperativity in respiratory proteins.

Original languageEnglish (US)
Pages (from-to)1305-1313
Number of pages9
JournalBiochimica et Biophysica Acta - Bioenergetics
Volume1807
Issue number10
DOIs
StatePublished - Oct 2011

Fingerprint

Electron Transport Complex IV
Electrons
Molecular mechanics
Molecular oxygen
Enzymes
Mechanics
Oxidation-Reduction
Density functional theory
Arginine
heme a
Protons
Oxygen
Water
Proteins

Keywords

  • Bioenergetics
  • Cytochrome c oxidase
  • Electron transfer
  • heme
  • QM/MM e-pathway

ASJC Scopus subject areas

  • Biochemistry
  • Biophysics
  • Cell Biology

Cite this

Electron transfer pathways in cytochrome c oxidase. / Lucas, M. Fátima; Rousseau, Denis L.; Guallar, Victor.

In: Biochimica et Biophysica Acta - Bioenergetics, Vol. 1807, No. 10, 10.2011, p. 1305-1313.

Research output: Contribution to journalArticle

Lucas, M. Fátima ; Rousseau, Denis L. ; Guallar, Victor. / Electron transfer pathways in cytochrome c oxidase. In: Biochimica et Biophysica Acta - Bioenergetics. 2011 ; Vol. 1807, No. 10. pp. 1305-1313.
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