Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations'

Data in Brief

Olga Yu. Kupova¹  Assol R. Sakhabutdinova²  Ravil R. Garafutdinov³  Aidar R. Gilvanov³ 

[1] Corresponding author(s).;Ufa State Petroleum Technological University, Ufa, Russia;Institute of Biochemistry and Genetics, Ufa Federal Research Center of the Russian Academy of Sciences, Ufa, Russia;

关键词: Bst exo- DNA polymerase;    Cofactors;    Molecular docking simulations;    Ligand interaction diagrams;    Polymerase active site;   

DOI  :  

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown