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- Title
Structural Bioinformatics Study of the Structural Basis of Substrate Specificity of Purine Nucleoside Phosphorylase from Thermus thermophilus.
- Authors
Garipov, I. F.; Timofeev, V. I.; Zayats, E. A.; Abramchik, Yu. A.; Kostromina, M. A.; Konstantinova, I. D.; Esipov, R. S.
- Abstract
Molecular dynamics simulations were performed for wild-type purine nucleoside phosphorylase in complexes with two substrates (adenosine and guanosine). The MD simulations were also performed for the mutant form of the enzyme with the same substrates. The free energy changes upon the formation of the complexes were evaluated from the molecular dynamics trajectories by the MM-GBSA method.
- Subjects
PHOSPHORYLASES; STRUCTURAL bioinformatics; THERMUS thermophilus; MOLECULAR dynamics; GUANOSINE; ADENOSINES
- Publication
Crystallography Reports, 2023, Vol 68, Issue 2, p280
- ISSN
1063-7745
- Publication type
Article
- DOI
10.1134/S1063774523010108