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Computational Redesign Of Transaminase Active Site, Elisa Lanfranchi, Hein J. Wijma, Dick B. Janssen, Carlos J. Ramírez, Madhurya Lutikurti

Enzyme Engineering XXIV

Aminotransferases are widely exploited in simple as well as more elaborate multi-enzymatic cascade reactions as an environmentally friendly alternative to transition metal catalysis. However, efficient selective conversion of numerous targets is a great limitation to date [1]. Attempts to improve substrate scope have been undertaken by generation and screening of large mutant libraries, which is very time-consuming and raises costs concerns [2]. Recent approaches explored the use of molecular docking of demanding substrates, followed by energy minimization and/or MD simulations [1;3]. Still, the best results have been obtained by extensive mutagenesis and screening.

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