3KGA

Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor

Summary for 3KGA

• Entry DOI: 10.2210/pdb3kga/pdb
• Descriptor: MAP kinase-activated protein kinase 2, MAGNESIUM ION, 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one, ... (4 entities in total)
• Functional Keywords: small molecule inhibitor, 3-aminopyrazole scaffold, scaffold hoping, atp-site kinase inhibitor, induced fit, novel hydrophobic pocket, activation loop deletion, alternative splicing, atp-binding, kinase, nucleotide-binding, phosphoprotein, polymorphism, serine/threonine-protein kinase, transferase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 35007.83

Authors

Kroemer, M.,Velcicky, J.,Izaac, A.,Be, C.,Huppertz, C.,Pflieger, D.,Schlapbach, A.,Scheufler, C. (deposition date: 2009-10-28, release date: 2010-01-26, Last modification date: 2024-02-21)

• Primary citation: Velcicky, J.,Feifel, R.,Hawtin, S.,Heng, R.,Huppertz, C.,Koch, G.,Kroemer, M.,Moebitz, H.,Revesz, L.,Scheufler, C.,Schlapbach, A.; Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.; Bioorg.Med.Chem.Lett., 20:1293-1297, 2010; PubMed: 20060294; DOI: 10.1016/j.bmcl.2009.10.138

Experimental method

X-RAY DIFFRACTION (2.55 Å)