Figure 3
From: Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem
(a) Center of geometry of ligands in CDK2 structures. Size of spheres are rescaled relative to the ligand size. (b) Spatial extension of ligand enclosing boxes. (c,d) Three principal components of ligand centers. (e) Position of common docking box (orange) used for all receptors on a representative structure (1JSTA) including ATP molecule compared to bounding boxes of LQ5 (red) and 2AN ligands in the allosteric site (magenta).
