Structural Basis for Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization

06 November 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Herein, we disclose the structural basis for substrate binding in TropB, which performs a synthetically challenging asymmetric oxidative dearomatization reaction with exquisite site- and stereoselectivity across a range of substrates, providing a foundation for future protein engineering and reaction development efforts. Our hypothesis for substrate binding is informed by the first crystal structure of TropB and molecular dynamics simulations with the corresponding computational TropB model and is supported by experimental data.


oxidative dearomatization
flavin-dependent monooxygenase
molecular dynamics simulations
crystal structure

Supplementary materials

TropB structureSI v2


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