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Fragmenting the S100B-p53 interaction: combined virtual/biophysical screening approaches to identify ligands.

Agamennone M, Cesari L, Lalli D, Turlizzi E, Del Conte R, Turano P, Mangani S, Padova A
ChemMedChem 5 428-35 (2010)
Cited: 12 times
EuropePMC logo PMID: 20077460

Abstract

S100B contributes to cell proliferation by binding the C terminus of p53 and inhibiting its tumor suppressor function. The use of multiple computational approaches to screen fragment libraries targeting the human S100B-p53 interaction site is reported. This in silico screening led to the identification of 280 novel prospective ligands. NMR spectroscopic experiments revealed specific binding at the p53 interaction site for a set of these compounds and confirmed their potential for further rational optimization. The X-ray crystal structure determined for one of the binders revealed key intermolecular interactions, thus paving the way for structure-based ligand optimization.

Reviews - 3hcm mentioned but not cited (2)

  1. S100 proteins in cancer. Bresnick AR, Weber DJ, Zimmer DB. Nat Rev Cancer 15 96-109 (2015)
  2. S100 proteins as therapeutic targets. Bresnick AR. Biophys Rev 10 1617-1629 (2018)

Articles - 3hcm mentioned but not cited (3)

  1. Multiple Evolutionary Origins of Ubiquitous Cu2+ and Zn2+ Binding in the S100 Protein Family. Wheeler LC, Donor MT, Prell JS, Harms MJ. PLoS One 11 e0164740 (2016)
  2. Conservation of Specificity in Two Low-Specificity Proteins. Wheeler LC, Anderson JA, Morrison AJ, Wong CE, Harms MJ. Biochemistry 57 684-695 (2018)
  3. Dr. PIAS 2.0: an update of a database of predicted druggable protein-protein interactions. Sugaya N, Kanai S, Furuya T. Database (Oxford) 2012 bas034 (2012)


Reviews citing this publication (2)

  1. State-of-the-art strategies for targeting protein-protein interactions by small-molecule inhibitors. Sheng C, Dong G, Miao Z, Zhang W, Wang W. Chem Soc Rev 44 8238-8259 (2015)
  2. A Structural Perspective on Calprotectin as a Ligand of Receptors Mediating Inflammation and Potential Drug Target. Garcia V, Perera YR, Chazin WJ. Biomolecules 12 519 (2022)

Articles citing this publication (5)

  1. Solution structure and dynamics of human S100A14. Bertini I, Borsi V, Cerofolini L, Das Gupta S, Fragai M, Luchinat C. J Biol Inorg Chem 18 183-194 (2013)
  2. Identification of small-molecule inhibitors of the human S100B-p53 interaction and evaluation of their activity in human melanoma cells. Yoshimura C, Miyafusa T, Tsumoto K. Bioorg Med Chem 21 1109-1115 (2013)
  3. Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. Cavalier MC, Ansari MI, Pierce AD, Wilder PT, McKnight LE, Raman EP, Neau DB, Bezawada P, Alasady MJ, Charpentier TH, Varney KM, Toth EA, MacKerell AD, Coop A, Weber DJ. J Med Chem 59 592-608 (2016)
  4. Fragment-Based Discovery of 5-Arylisatin-Based Inhibitors of Matrix Metalloproteinases 2 and 13. Agamennone M, Belov DS, Laghezza A, Ivanov VN, Novoselov AM, Andreev IA, Ratmanova NK, Altieri A, Tortorella P, Kurkin AV. ChemMedChem 11 1892-1898 (2016)
  5. Structural Basis for S100B Interaction with its Target Proteins. Prez KD, Fan L. J Mol Genet Med 12 366 (2018)


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