Fig. 5
From: End-to-end protein–ligand complex structure generation with diffusion-based generative models
Distributions of protein conformations generated by DPL for the complex of Sucrose-phosphatase and α-D-glucose. The PDB-registered holo structure is shown in light gray (PDB ID: 1U2S), the apo structure is shown in dark gray (PDB ID: 1S2O), and the generated structure is shown in blue. A Generated structure closest to the holo structure. B Best L-rms generated structure. C Generated structure closest to the apo structure. D Distributions of the generated protein conformations projected onto the two-dimensional plane of TM-score to apo and TM-score to holo (blue symbols). The conformations obtained with DPL+S are also shown (orange symbols)