Understanding the role of active site residues in CotB2 catalysis using a cluster model

• Keren Raz,
• Ronja Driller,
• Thomas Brück,
• Bernhard Loll and
• Dan T. Major

Beilstein J. Org. Chem. 2020, 16, 50–59, doi:10.3762/bjoc.16.7

• cascade can provide important information towards a biosynthetic strategy for cyclooctatin and the biomanufacturing of related terpene structures. Keywords: active site; CotB2 cyclase; diterpene; mechanism; quantum mechanics; Introduction Enzymes catalyze numerous complex biochemical reactions in

• reported in Supporting Information File 1. Computed electronic energy profiles (kcal/mol) for the CotB2 cyclase mechanism. The calculations used M062X/6-31+G(d,p). Intermediates A–I in the active site model. Interactions are marked by dashed orange lines, the interacting residues are labeled in black, the