Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases

In the biosynthesis of the tryptophan‐linked dimeric diketopiperazines (DKPs), cytochromes P450 selectively couple DKP monomers to generate a variety of intricate and isomeric frameworks. To determine the molecular basis for selectivity of these biocatalysts we obtained a high‐resolution crystal str...

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Veröffentlicht in:	Angewandte Chemie International Edition 2023-05, Vol.62 (20), p.e202210254-n/a
Hauptverfasser:	Shende, Vikram V., Harris, Natalia R., Sanders, Jacob N., Newmister, Sean A., Khatri, Yogan, Movassaghi, Mohammad, Houk, Kendall N., Sherman, David H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Biocatalysts Biosynthesis Bonding Crystal structure Cytochrome P-450 Enzyme System - genetics Cytochrome P-450 Enzyme System - metabolism Cytochromes P450 Diketopiperazine Diketopiperazines - chemistry Divergence Enzyme Mechanisms Isomerism Molecular Conformation Molecular Dynamics Molecular Dynamics Simulation Monomers Natural Products Simulation Substrates Tryptophan
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