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Discovery of protein phosphatase 2C inhibitors by virtual screening

Academic Article
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Overview

authors

  • Rogers, J. P.
  • Beuscher, A. E.
  • Flajolet, M.
  • McAvoy, T.
  • Nairn, A. C.
  • Olson, Arthur
  • Greengard, P.

publication date

  • March 2006

journal

  • Journal of Medicinal Chemistry  Journal

abstract

  • Protein phosphatase 2C (PP2C) is an archetype of the PPM Ser/Thr phosphatases, characterized by dependence on divalent magnesium or manganese cofactors, absence of known regulatory proteins, and resistance to all known Ser/Thr phosphatase inhibitors. We have used virtual ligand screening with the AutoDock method and the National Cancer Institute Diversity Set to identify small-molecule inhibitors of PP2Calpha activity at a protein substrate. These inhibitors are active in the micromolar range and represent the first non-phosphate-based molecules found to inhibit a type 2C phosphatase. The compounds docked to three recurrent binding sites near the PP2Calpha active site and displayed novel Ser/Thr phosphatase selectivity profiles. Common chemical features of these compounds may form the basis for development of a PP2C inhibitor pharmacophore and may facilitate investigation of PP2C control and cellular function.

subject areas

  • Binding Sites
  • Enzyme Inhibitors
  • Models, Molecular
  • Phosphoprotein Phosphatases
  • Phosphorus Radioisotopes
  • Quantitative Structure-Activity Relationship
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Identity

PubMed Central ID

  • PMC2538531

International Standard Serial Number (ISSN)

  • 0022-2623

Digital Object Identifier (DOI)

  • 10.1021/jm051033y

PubMed ID

  • 16509582
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Additional Document Info

start page

  • 1658

end page

  • 1667

volume

  • 49

issue

  • 5

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