3R2B

MK2 kinase bound to Compound 5b

Summary for 3R2B

• Entry DOI: 10.2210/pdb3r2b/pdb
• Related: 3R1N 3R2Y 3R30
• Descriptor: MAP kinase-activated protein kinase 2, 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one (2 entities in total)
• Functional Keywords: kinase domain with bound inhibitor, kinase domain, phosphotransferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 12
• Total formula weight: 441752.68

Authors

Oubrie, A.,van Zeeland, M.,Versteegh, J. (deposition date: 2011-03-14, release date: 2011-05-25, Last modification date: 2024-02-21)

Primary citation

Barf, T.,Kaptein, A.,Wilde, S.,Heijden, R.,Someren, R.,Demont, D.,Schultz-Fademrecht, C.,Versteegh, J.,Zeeland, M.,Seegers, N.,Kazemier, B.,Kar, B.,Hoek, M.,Roos, J.,Klop, H.,Smeets, R.,Hofstra, C.,Hornberg, J.,Oubrie, A.
Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21:3818-3822, 2011

PubMed Abstract: MK2 kinase is a promising drug discovery target for the treatment of inflammatory diseases. Here, we describe the discovery of novel MK2 inhibitors using X-ray crystallography and structure-based drug design. The lead has in vivo efficacy in a short-term preclinical model.

PubMed: 21565500
DOI: 10.1016/j.bmcl.2011.04.018

Experimental method

X-RAY DIFFRACTION (2.9 Å)