Figure 3.

(A) The correlation between the binding energies calculated for 11β-HSD1 protein interacting with a set of ligand molecules with the experimentally inferred IC₅₀ values. The numerical values can be found in Table 2. (B) The energetically favorable location of the 3i ligand molecule bound to the 11β-HSD1 (pdb:3czr) structure. The ligand molecule is shown as thick sticks, whereas all the closest amino-acid residues (<0.38 nm) are represented by thin sticks. Orange sticks represent the NADP⁺ molecule, also present in the protein crystal structure. The description of the interaction types is given in the text.