Computational insights into the binding modes, keto–enol tautomerization and stereo-electronically controlled decarboxylation of oxaloacetate in the active site of macrophomate synthase

Abstract

QM/MM calculations revealed dominant binding modes, keto–enol tautomerization and decarboxylation of oxaloacetate in the active site of macrophomate synthase. The water-assisted tautomerization was calculated to be easier than decarboxylation.