Fig. 1: Example of the moiety-based representation of (S)-hydroxynitrile lyase, entry 217 from the M-CSA database.
From: MechFind: a computational framework for de novo prediction of enzyme mechanisms
a Shows how the reaction is encoded by adding the moiety counts of the products and subtracting the substrates. b Shows how the complete reaction is decomposed into elementary steps, each encoded using specific moieties. Included in the moiety description are enzyme residues (i.e., Histidine herein) that participate in some of the elementary steps.
