fromwww.nature.com
1 week agoEnzyme specificity prediction using cross attention graph neural networks
Enzymes are the molecular machines of life, and a key property that governs their function is substrate specificitythe ability of an enzyme to recognize and selectively act on particular substrates. This specificity originates from the three-dimensional (3D) structure of the enzyme active site and complicated transition state of the reaction1,2. Many enzymes can promiscuously catalyze reactions or act on substrates beyond those for which they were originally evolved1,3-5. However, millions of known enzymes still lack reliable substrate specificity information, impeding their practical applications and comprehensive understanding of the biocatalytic diversity in nature.