An integrated approach to the ligand binding specificity of Neisseria meningitidis M1 alanine aminopeptidase by fluorogenic substrate profiling, inhibitory studies and molecular modeling

► Ligand interactions with the S1 and S1′binding sites of the title aminopeptidase were inspected. ► Specific contacts were rationally identified. ► The enzyme architecture was translated into the structure of potent inhibitors.