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Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations'
Ravil R Garafutdinov1, Olga Yu Kupova1,2, Aidar R Gilvanov1
1Institute of Biochemistry and Genetics, Ufa Federal Research Center of the Russian Academy of Sciences, Ufa, Russia.
Abstract:
This article reports data related to the research article entitled "Effect of metal ions on isothermal amplification with Bst exo- DNA polymerase" (R.R. Garafutdinov, A.R. Gilvanov, O.Y. Kupova, A.R. Sakhabutdinova, 2020) [1]. Here, the results of molecular simulations of the complexes of Bst exo- DNA polymerase with dCTP triphosphate, double-stranded DNA and divalent metal cations are presented. Energetic parameters, number and type of chemical bonds formed by dCTP with the environment are given.
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