Redox potentials and protonation of the A-cluster from acetyl-CoA synthase. A density functional theory study.

Density functional theory (DFT/BP86) and the polarized continuum model (PCM/ε = 20) have been applied to perform calculations for the A-cluster of acetyl-CoA synthase enzyme. The geometry optimization was carried out for the oxidized, one- and two-electron reduced A-cluster as well as for A-cluster with ligands important in the catalytic cycle, i.e.