Abstract
DNA polymerases are a key component of DNA synthesis reactions. For their functioning, the presence of divalent metal cations in the reaction mixture is required. The most typical cofactor is the Mg2+ ion; however, there are data on the manifestation of polymerase activity by some DNA polymerases in the presence of other cations. Previously, such data were obtained mainly for DNA polymerases that do not have strand-displacement activity. In this study, quaternary complexes containing DNA, triphosphate, Ca2+, Cd2+, Co2+, Cu2+, Mg2+, Mn2+, Ni2+, or Zn2+ cations in various combinations, and KlenTaq polymerase, which is able to displace the old strand during the synthesis of a new one, were studied using molecular docking. The energy parameters of the complexes, as well as the positions and types of chemical bonds, were determined. It was found that the maximum number of ionic bonds is formed in the presence of cation combinations Mg2+/Cd2+ and Mg2+/Mg2+ ions.
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