Computation-driven redesign of an NRPS-like carboxylic acid reductase improves activity and selectivity.

Abstract excerpt

Engineering nonribosomal peptide synthetases (NRPSs) has been a "holy grail" in synthetic biology due to their modular nature and limited understanding of catalytic mechanisms. Here, we reported a computational redesign of the "gate-keeper" adenylation domain of the model NRPS-like enzyme carboxylic acid reductases (CARs) by using approximate mechanism-based geometric criteria and the Rosetta energy score....

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• Mutation
• Kinetics
• Models, Molecular
• Oxidoreductases
• Peptide Synthases