Exploring Solanum tuberosum Epoxide Hydrolase Internal Architecture by Water Molecules Tracking.

ABSTRACT: Several different approaches are used to describe the role of protein compartments and residues in catalysis and to identify key residues suitable for the modification of the activity or selectivity of the desired enzyme. In our research, we applied a combination of molecular dynamics simulations and a water tracking approach to describe the water accessible volume of Solanum tuberosum epoxide hydrolase. Using water as a molecular probe, we were able to identify small cavities linked with the active site: (i) one made up of conserved amino acids and indispensable for the proper positioning of catalytic water and (ii) two others in which modification can potentially contribute to enzyme selectivity and activity. Additionally, we identified regions suitable for de novo tunnel d

SUBMITTER: Mitusinska K 

PROVIDER: S-EPMC6315908 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature