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. 2023 Jul 13;299(8):105050. doi: 10.1016/j.jbc.2023.105050

Figure 1.

Figure 1

UniDesign workflow for computational enzyme design.A, hydroxylation of omeprazole (OMP) to produce 5-hydroxyomeprazole (5OH). The position of hydroxylation is colored in blue and the chiral sulphonyl group in red. B, the five main steps, denoted as I−V, are in the UniDesign pipeline. I, selection of design sites. II, generation of ligand poses. III, derivation of the evolutionary position-specific scoring matrix (PSSM) from multiple sequence alignment (MSA) by TM-align search. IV, simulated annealing Monte Carlo simulation for sequence design. V, selection of designer sequences or mutants. Multiple (×N) runs are usually conducted for sequence design due to the Monte Carlo simulation’s stochasticity. TM, triple mutant.