Voronezh State University
Voronezh, Voronezh, Russian Federation
Voronezh, Voronezh, Russian Federation
Voronezh, Voronezh, Russian Federation
Voronezh, Voronezh, Russian Federation
N.N. Burdenko Voronezh State Medical University
Voronezh, Voronezh, Russian Federation
N.N. Burdenko Voronezh State Medical University
Voronezh, Voronezh, Russian Federation
Voronezh, Voronezh, Russian Federation
The spatial structure of the enzyme largely determines the mechanism of its functioning. In particular, changes in the number, structure, and localization of internal cavities, tunnels, and pores in an enzyme molecule can change its thermal stability, the mechanism of substrate diffusion to the active site, and the features of interaction with the microenvironment. The composition, localization, and structure of internal cavities, tunnels, and pores in Thermotoga maritima cellulases associated with various ligands and having amino acid substitutions have been studied. The parameters of pores, tunnels, and cavities were calculated using the Mole software. An assumption was put forward about the effect of these modifications on the change in the structure of the enzymes presented in the work. The data analyzed in this work are of significant value for understanding the processes of conformational rearrangements in the molecules of cellulases from Thermotoga maritima when they are bound to various ligands and in the presence of point mutations, which can be useful in designing industrial catalysts based on these proteins and studying their physiological role within the producer organism.
in silico analysis, cellulases, molecular complex, tunnels, cavities, pores, conformational change
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