De novo design of metalloenzymes using Metal Mer

De novo design of enantioselective artificial metalloenzyme photocatalysts.

The ability to create protein scaffolds that impart enantioselectivity to simple, readily available metal catalysts could redefine the landscape of asymmetric catalysis. Artificial metalloenzymes (ArMs), hybrid catalysts that combine a synthetic metal cofactor with a protein scaffold, offer a potential means to achieve...

De Novo Design and Structural Optimization of Mn(salen)‐Based Artificial Metalloenzymes for Asymmetric Sulfoxidation

ABSTRACT Artificial metalloenzymes (ArMs) exhibit exceptional selectivity, yet extending their reactivity beyond native cofactors remains a major challenge. While previous designs using native protein scaffolds to incorporate nonnative cofactors have been reported, de novo protein design enables tailored scaffolds that...

Designing enzymes for new-to-nature chemistry and non-natural substrates with AlphaProtein Novo

Less is more: miniaturized heme enzymes with broad reactivity

Heme enzymes are among the most efficient and versatile biocatalysts known, exploiting the rich redox chemistry of iron porphyrins to perform a wide range of transformations. Replicating and expanding this catalytic diversity within artificial systems remains a major challenge in bioinorganic chemistry. Among the strat...

Multistate Enzyme Design Enables Efficient and Stereoselective Multistep Catalysis

Enzymes catalyze multistep reactions by stabilizing successive transition states within well organized, yet dynamic active sites. However, computational enzyme design typically targets a single transition state using rigid active-site models. Here, we introduce multistate enzyme design, which uses conformational ensemb...

De novo Design of a Vanadium Haloperoxidase