Communication

A De Novo Designed Inhibitor of D-Ala–D-Ala Ligase from E. coli

  1. Gilbert E. Besong1,
  2. Julieanne M. Bostock Dr.2,
  3. Will Stubbings Dr.2,
  4. Ian Chopra Prof. Dr.2,
  5. David I. Roper Dr.3,
  6. Adrian J. Lloyd Dr.3,
  7. Colin W. G. Fishwick Dr.1,
  8. A. Peter Johnson Prof. Dr.1

Article first published online: 13 SEP 2005

DOI: 10.1002/anie.200501662

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 44, Issue 39, pages 6403–6406, October 7, 2005

Additional Information

How to Cite

Besong, G. E., Bostock, J. M., Stubbings, W., Chopra, I., Roper, D. I., Lloyd, A. J., Fishwick, C. W. G. and Johnson, A. P. (2005), A De Novo Designed Inhibitor of D-Ala–D-Ala Ligase from E. coli. Angew. Chem. Int. Ed., 44: 6403–6406. doi: 10.1002/anie.200501662

Author Information

  1. 1

    School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK, Fax: (+44) 113-343-6565

  2. 2

    Department of Biochemistry and Molecular Biology, University of Leeds, Leeds, LS2 9JT, UK

  3. 3

    Department of Biological Sciences, University of Warwick, Coventry, CV4 7AL, UK

Publication History

  1. Issue published online: 30 SEP 2005
  2. Article first published online: 13 SEP 2005
  3. Manuscript Revised: 4 JUN 2005
  4. Manuscript Received: 13 MAY 2005

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Keywords:

  • inhibitors;
  • ligases;
  • medicinal chemistry;
  • molecular modeling;
  • molecular recognition
Thumbnail image of graphical 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.

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