Protonation State of Active-Site Histidines, Reaction Mechanism and Stereoselectivity in β-Alanine Synthase : A Computational Study
β-Alanine synthase (βAS), which is a dizinc metalloenzyme, catalyzes the irreversible hydrolysis of N-carbamyl-β-alanine (NCβA) to β-alanine. This enzyme has potential applications for β-amino acid production. Understanding the reaction mechanism and selectivity of βAS at atomic details can help design and engineer the enzyme for cascade biocatalysis. Here, the protonation states of two conserved
