A De Novo Designed Inhibitor of <scp>D</scp> ‐Ala– <scp>D</scp> ‐Ala Ligase from <i>E. coli</i>

Abstract

Blueprints for an inhibitor: The de novo molecular design program SPROUT was used in conjunction with the X-ray crystal structures of the bacterial enzymes DdlB and VanA to produce a novel enzyme-selective inhibitor template. Following short and efficient synthesis and in keeping with the design predictions, the resulting inhibitor showed useful levels of enzyme-selective inhibition.