Reprogramming the Transition States to Enhance C–N Cleavage Efficiency of Rhodococcus opacusl-Amino Acid Oxidase
Yaoyun Wu,
Yaozhong Cui,
Wei Song
et al.
Abstract:L-Amino acid oxidase (LAAO) is an important biocatalyst used for synthesizing α-keto acids. LAAO from Rhodococcus opacus (RoLAAO) has a broad substrate spectrum; however, its low total turnover number limits its industrial use. To overcome this, we aimed to employ crystal structure-guided density functional theory calculations and molecular dynamic simulations to investigate the catalytic mechanism. Two key steps were identified: S → [TS1] in step 1 and Int1 → [TS2] in step 2. We reprogrammed the transition st… Show more
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