Discovery of novel inhibitors of the ZipA/FtsZ complex by NMR fragment screening coupled with structure-based design

Bioorg Med Chem. 2006 Dec 1;14(23):7953-61. doi: 10.1016/j.bmc.2006.07.050. Epub 2006 Aug 17.

Abstract

ZipA is a membrane anchored protein in Escherichia coli that interacts with FtsZ, a homolog of eukaryotic tubulins, forming a septal ring structure that mediates bacterial cell division. Thus, the ZipA/FtsZ protein-protein interaction is a potential target for an antibacterial agent. We report here an NMR-based fragment screening approach which identified several hits that bind to the C-terminal region of ZipA. The screen was performed by 1H-15N HSQC experiments on a library of 825 fragments that are small, lead-like, and highly soluble. Seven hits were identified, and the binding mode of the best one was revealed in the X-ray crystal structure. Similar to the ZipA/FtsZ contacts, the driving force in the binding of the small molecule ligands to ZipA is achieved through hydrophobic interactions. Analogs of this hit were also evaluated by NMR and X-ray crystal structures of these analogs with ZipA were obtained, providing structural information to help guide the medicinal chemistry efforts.

MeSH terms

  • Anti-Bacterial Agents / chemical synthesis*
  • Anti-Bacterial Agents / pharmacology
  • Carrier Proteins / antagonists & inhibitors*
  • Carrier Proteins / metabolism
  • Cell Cycle Proteins / antagonists & inhibitors*
  • Cell Cycle Proteins / metabolism
  • Crystallography, X-Ray
  • Drug Design
  • Drug Evaluation, Preclinical / methods*
  • Escherichia coli Proteins / antagonists & inhibitors*
  • Escherichia coli Proteins / metabolism
  • Hydrophobic and Hydrophilic Interactions
  • Ligands
  • Magnetic Resonance Spectroscopy*
  • Multiprotein Complexes / antagonists & inhibitors*
  • Peptide Fragments / metabolism
  • Protein Binding
  • Structure-Activity Relationship

Substances

  • Anti-Bacterial Agents
  • Carrier Proteins
  • Cell Cycle Proteins
  • Escherichia coli Proteins
  • FtsZ84 protein, E coli
  • Ligands
  • Multiprotein Complexes
  • Peptide Fragments
  • ZipA protein, E coli