Interpretable Atomistic Prediction and Functional Analysis of Conformational Ensembles and Allosteric States in Protein Kinases Using AlphaFold2 Adaptation with Randomized Sequence Scanning and Local Frustration Profiling
N. Raisinghani, M. Alshahrani, G. Gupta, H. Tian, S. Xiao, P. Tao, G. Verkhivker
This study adapts AlphaFold2 to predict conformational ensembles and allosteric states of ABL kinase using sequence scanning and frustration profiling, revealing limitations in detecting low-populated inactive states.
bioRxiv · Feb 15, 2024 · PreprintBiophysics