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2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.

Argiriadi MA, Ericsson AM, Harris CM, Banach DL, Borhani DW, Calderwood DJ, Demers MD, Dimauro J, Dixon RW, Hardman J, Kwak S, Li B, Mankovich JA, Marcotte D, Mullen KD, Ni B, Pietras M, Sadhukhan R, Sousa S, Tomlinson MJ, Wang L, Xiang T, Talanian RV
Bioorg Med Chem Lett 20 330-3 (2010)
Cited: 10 times
EuropePMC logo PMID: 19919896

Abstract

MK2 is a Ser/Thr kinase of significant interest as an anti-inflammatory drug discovery target. Here we describe the development of in vitro tools for the identification and characterization of MK2 inhibitors, including validation of inhibitor interactions with the crystallography construct and determination of the unique binding mode of 2,4-diaminopyrimidine inhibitors in the MK2 active site. Use of these tools in the optimization of a potent and selective inhibitor lead series is described in the accompanying Letter.

Reviews - 3kc3 mentioned but not cited (1)

  1. Targeting Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MAPKAPK2, MK2): Medicinal Chemistry Efforts To Lead Small Molecule Inhibitors to Clinical Trials. Fiore M, Forli S, Manetti F. J. Med. Chem. 59 3609-3634 (2016)

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  1. Regulation of the autophagic bcl-2/beclin 1 interaction. Decuypere JP, Parys JB, Bultynck G. Cells 1 284-312 (2012)
  2. Characterization of the PAS domain in the sensor-kinase BvgS: mechanical role in signal transmission. Dupré E, Wohlkonig A, Herrou J, Locht C, Jacob-Dubuisson F, Antoine R. BMC Microbiol. 13 172 (2013)
  3. Diterpenoids and Triterpenoids From Frankincense Are Excellent Anti-psoriatic Agents: An in silico Approach. Halim SA, Khan A, Csuk R, Al-Rawahi A, Al-Harrasi A. Front Chem 8 486 (2020)
  4. The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening. Xia J, Hsieh JH, Hu H, Wu S, Wang XS. J Chem Inf Model 57 1414-1425 (2017)
  5. DockStream: a docking wrapper to enhance de novo molecular design. Guo J, Janet JP, Bauer MR, Nittinger E, Giblin KA, Papadopoulos K, Voronov A, Patronov A, Engkvist O, Margreitter C. J Cheminform 13 89 (2021)


Articles citing this publication (4)

  1. Inhibition of the protein kinase MK-2 protects podocytes from nephrotic syndrome-related injury. Pengal R, Guess AJ, Agrawal S, Manley J, Ransom RF, Mourey RJ, Benndorf R, Smoyer WE. Am. J. Physiol. Renal Physiol. 301 F509-19 (2011)
  2. Discovery and Hit-to-Lead Optimization of Non-ATP Competitive MK2 (MAPKAPK2) Inhibitors. Huang X, Shipps GW, Cheng CC, Spacciapoli P, Zhang X, McCoy MA, Wyss DF, Yang X, Achab A, Soucy K, Montavon DK, Murphy DM, Whitehurst CE. ACS Med Chem Lett 2 632-637 (2011)
  3. Identification of Ustilago maydis Aurora kinase as a novel antifungal target. Tückmantel S, Greul JN, Janning P, Brockmeyer A, Grütter C, Simard JR, Gutbrod O, Beck ME, Tietjen K, Rauh D, Schreier PH. ACS Chem. Biol. 6 926-933 (2011)
  4. Discovery of a Potent Dihydrooxadiazole Series of Non-ATP-Competitive MK2 (MAPKAPK2) Inhibitors. Qin J, Dhondi P, Huang X, Aslanian R, Fossetta J, Tian F, Lundell D, Palani A. ACS Med Chem Lett 3 100-105 (2012)


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