hPC6 is depicted as a molecular surface colored by electrostatic potential (red – regions of negative potential, blue – regions of positive potential), selected residues of the S1–S6, S1′ sub-pockets and catalytic triad are shown as sticks. The Ca2+ cation close to the active site is shown as a magenta sphere (labelled as Ca) and the coordinated waters as small red spheres (labelled as H2O). The location of sub-pockets S1–S6 and S1′ are indicated. Electrostatic/hydrogen bonds/polar contacts are indicated by black dashed lines. (A) Binding mode of compound 1g (green colored sticks). The four guanidino moieties are located in S1, S2 and S4 sub-pockets and near the catalytic triad (D172, H213, S385). (B) Binding mode of compound 1o (yellow colored sticks). The four guanidino moieties are located in the S1, S2 and S3 sub-pockets and near the catalytic triad (D172, H213, S385).