Predicting Key Allosteric Residues

The data that support the results of this study are in the Supplementary data, including information of the allosteric proteins in the data set (Supplementary file 1); list of the Z-scores and ranking of allosteric pockets in the data set (Supplementary file 2); KeyAlloSite prediction results of AurA kinase (Supplementary file 3); list of the predicted key allo-residues in allosteric pockets (Supplementary file 4); key allo-residues predicted by KeyAlloSite with different cutoffs (Supplementary file 5); KeyAlloSite prediction results of tyrosine-protein kinase ABL1 (Supplementary file 6); the key allo-residues predicted by our method on CALB (Supplementary file 7); the confusion matrices of KeyAlloSite in different scenarios (Supplementary file 8); comparison of KeyAlloSite and SCA methods (Supplementary file 9); phylogenetic tree of androgen receptor (Figure 2—figure supplement 1); comparison of ECS between pockets when all residue pairs and partial residue pairs were used (Figure 2—figure supplement 2); difference between the EC between orthosteric and allosteric sites and the EC between two random patches (Figure 2—figure supplement 3); distribution of the ratios of the number of key allo-residues predicted by KeyAlloSite in the number of all residues in allosteric pockets when using different cutoffs in all proteins (Figure 3—figure supplement 1); examples of distributions of the statistics corresponding to significant scores obtained from the t-test (Figure 3—figure supplement 2); and random sampling of homologous sequences (Figure 3—figure supplement 3). The homologous sequences of the proteins in the data set are available in the following GitHub repository: https://github.com/huilan1210/KeyAlloSite, Xie et al., 2023 .