Computational studies on the catalytic potential of the double active site for enzyme engineering

We’re excited to announce our latest publication in Nature Scientific Reports on proteins with double active sites, which could revolutionize enzyme design strategies. We have developed an AI-based tool which creates enzymes with multiple active sites, enhancing their functionality by incorporating diverse catalytic activities. For example, a transaminase enzyme can now also facilitate hydrolysis reactions. These “heteroactive site enzymes” represent a significant advancement in enzyme engineering.
Our tool uses advanced algorithms like ResNet and MobileNet to analyze 3D electron density maps, combined with Non-Covalent Interaction (NCI) analysis and a comprehensive Knowledge Database for precise substrate alignment and interaction evaluation. This innovation has vast potential applications, especially in pharmaceuticals.