Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations'
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- D...
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Elsevier
2020-12-01
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340920314311 |
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doaj-b12e212da30c46f98046b262f24196ca2020-12-21T04:44:59ZengElsevierData in Brief2352-34092020-12-0133106549Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations'Ravil R. Garafutdinov0Olga Yu. Kupova1Aidar R. Gilvanov2Assol R. Sakhabutdinova3Institute of Biochemistry and Genetics, Ufa Federal Research Center of the Russian Academy of Sciences, Ufa, Russia; Corresponding author(s).Institute of Biochemistry and Genetics, Ufa Federal Research Center of the Russian Academy of Sciences, Ufa, Russia; Ufa State Petroleum Technological University, Ufa, RussiaInstitute of Biochemistry and Genetics, Ufa Federal Research Center of the Russian Academy of Sciences, Ufa, RussiaInstitute of Biochemistry and Genetics, Ufa Federal Research Center of the Russian Academy of Sciences, Ufa, RussiaThis 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.http://www.sciencedirect.com/science/article/pii/S2352340920314311Bst exo- DNA polymeraseCofactorsMolecular docking simulationsLigand interaction diagramsPolymerase active site |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Ravil R. Garafutdinov Olga Yu. Kupova Aidar R. Gilvanov Assol R. Sakhabutdinova |
| spellingShingle |
Ravil R. Garafutdinov Olga Yu. Kupova Aidar R. Gilvanov Assol R. Sakhabutdinova Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations' Data in Brief Bst exo- DNA polymerase Cofactors Molecular docking simulations Ligand interaction diagrams Polymerase active site |
| author_facet |
Ravil R. Garafutdinov Olga Yu. Kupova Aidar R. Gilvanov Assol R. Sakhabutdinova |
| author_sort |
Ravil R. Garafutdinov |
| title |
Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations' |
| title_short |
Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations' |
| title_full |
Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations' |
| title_fullStr |
Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations' |
| title_full_unstemmed |
Data on molecular docking simulations of quaternary complexes 'Bst exo- polymerase-DNA-dCTP-metal cations' |
| title_sort |
data on molecular docking simulations of quaternary complexes 'bst exo- polymerase-dna-dctp-metal cations' |
| publisher |
Elsevier |
| series |
Data in Brief |
| issn |
2352-3409 |
| publishDate |
2020-12-01 |
| description |
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. |
| topic |
Bst exo- DNA polymerase Cofactors Molecular docking simulations Ligand interaction diagrams Polymerase active site |
| url |
http://www.sciencedirect.com/science/article/pii/S2352340920314311 |
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