A De Novo Designed Inhibitor of D-Ala–D-Ala Ligase from E. coli (pages 6403–6406)
Gilbert E. Besong, Julieanne M. Bostock, Will Stubbings, Ian Chopra, David I. Roper, Adrian J. Lloyd, Colin W. G. Fishwick and A. Peter Johnson
Article first published online: 13 SEP 2005 | DOI: 10.1002/anie.200501662
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.