Fig. 4 | Scientific Reports

Fig. 4

From: Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases

Fig. 4

Predicted cognate docking structures of AKT2. (A) Superimposed structures of crystal structure (PDB ID: 3D0E, grey), MSM model (DFGin-BLAminus, magenta; TM-Score: 0.98), and standard AF2 (cyan; TM-Score: 0.96). (B) Predicted docking poses of the cognate ligand on the AF2 with MSM. The RMSD of the predicted pose is 0.86 Å. (C) Predicted docking poses of the cognate ligand on the standard AF2. The RMSD of the predicted pose is 3.24 Å.

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