Fig. 1
Frequency of robust HBs in protein-ligand complexes. Histograms of frequency of HBs by WQB value for: a all simulated HBs (345), c HBs in enzyme active sites (253), e HBs in the ligand binding site of nuclear receptors (27), g HBs in carbohydrate binding sites (95), i HBs in allosteric sites (25). Pie charts showing share of complexes with at least one robust HB (WQB > 6 kcal mol−1, pink), all labile HBs (WQB < 4 kcal mol−1, green) or intermediate situations (red) for: b all simulated complexes (79), d enzymes (56), f nuclear receptors (7), h carbohydrate binding site (14), j allosteric sites (8)
