Towards understanding phosphonoacetaldehyde hydrolase: an alternative mechanism involving proton transfer that triggers P–C bond cleavage

Abstract

The theoretical QM/MM study of the reaction catalysed by phosphonoacetaldehyde hydrolase indicates a possible alternative mechanism of the P–C bond cleavage: as opposed to the mechanism proposed earlier and that involved formation of a covalently bound intermediate (Schiff-base), in the new mechanism, the bond breaking process is facilitated by proton transfer from catalytic lysine residue to the substrate.