Representative snapshots illustrating the putative binding modes were derived by utilizing the Trajectory Frame Clustering tool (trj_cluster.py script; Schrödinger LLC), using the key interaction residues (Figures ): Lys16, Glu62, Asp69, His95 and Tyr96 for GDC-6036, Gly10, Glu62, Glu63, Asp69 and Tyr96 for LY3537982, for generating the RMSD matrix (fitted with protein backbone) that was used in the affinity propagation clustering method , producing representative frames as output for each cluster, and the most populated cluster representing all the key interactions with the inhibitor was selected as the representative binding mode from the simulations. The 3D visualization of the predicted binding mode was conducted with PyMOL (The PyMOL Molecular Graphics System, Version 2.5.4 Schrödinger, LLC).