Fig. 5.

Ligand RMSD: Root-mean-square deviation of ligands with respect to the reference conformation. The radius of Gyration (rGyr): Representation of the ‘extendedness’ of the ligands. Molecular Surface Area (MolSA): Molecular surface calculation with 1.4 Å probe radius. This value is reciprocal to a van der Waals surface area. Solvent Accessible Surface Area (SASA): Surface area of the respective ligands accessible by a water molecule is presented. Polar Surface Area (PSA): Solvent accessible surface area in the ligands contributed only by oxygen and nitrogen atoms. a A104 complexed with 6LU7 b A104 complexed with 7JRN and c A166 with 6W02