Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics.

Abstract excerpt

A novel computational Diels-Alderase design, based on a relatively rare form of carboxylesterase from Geobacillus stearothermophilus, is presented and theoretically evaluated. The structure was found by mining the PDB for a suitable oxyanion hole-containing structure, followed by a combinatorial approach to find suitable substrates and rational mutations. Four lead designs were selected and thoroughly modeled to...

Topics

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• Esterases
• Kinetics
• Models, Molecular
• Molecular Dynamics Simulation
• Mutation