Redox potential and protonation pattern of the native and artificial cytochrome b

The redox active proteins contain redox centers. These can be organic or metal compounds and complexes, which are important for their function. The redox potentials of the cofactors represent key parameters of these proteins. In chapter 3, I described the way how we generated the structure of the artificial Cb from scratch. Then, we used that structure to evaluate the redox potentials of its two hemes. In this chapter, I discuss the results on the redox potentials of the artificial Cb and analyze the factors of the protein environment that determine the redox potentials of the two hemes. After that, I will discuss the results on the redox potentials of the native Cb in the mitochondrial Cbc1 complex of bovine heart to validate the procedure of calculating the redox potentials of the hemes in proteins of known X-ray structure, to test the set of charges that we used in these applications and to compare these results with available experimental data.