Fig. 4
From: End-to-end protein–ligand complex structure generation with diffusion-based generative models
An example of a Casein kinase II subunit alpha with an inhibitor bound around the substrate binding site. The PDB-registered holo structure is shown in light gray (PDB ID: 5OSZ), and the apo structure is shown in dark gray (PDB ID: 6YPK). A Best L-rms complex structure generated by DPL (blue). B Best L-rms binding pose generated by GNINA using the holo structure (light green). C Best L-rms binding pose generated by GNINA using the apo structure (dark green). D Superimposition of all structures zoomed in on the ligand binding site