Figure 7.

(A,B). Location of the ligand molecule (two stereoisomers of compound 4) bound to protein (PDB: 6thp). The ligand molecule is shown as thick stick representation, whereas all the closest amino-acid residues are represented by thin sticks. The Zn²⁺ ion is represented by the yellow ball. (C) Correlation between the theoretical ligand–protein binding energies and the experimentallydetermined values of IC50. Horizontal error bars correspond to the standard deviations of binding energies obtained from the complete set of the lowestenergy ligand–protein structures.