Prediction of Conformational Ensembles and Structural Effects of State-Switching Allosteric Mutants in the Protein Kinases Using Comparative Analysis of AlphaFold2 Adaptations with Sequence Masking and Shallow Subsampling
Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta…·Gennady M. Verkhivker
This study adapts AlphaFold2 to predict conformational ensembles of allosteric ABL kinase mutants, showing that sequence masking and subsampling improve prediction of structural state shifts caused by mutations.