3C5U

P38 ALPHA map kinase complexed with a benzothiazole based inhibitor

Summary for 3C5U

• Entry DOI: 10.2210/pdb3c5u/pdb
• Descriptor: Mitogen-activated protein kinase 14, 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine (3 entities in total)
• Functional Keywords: serine/threonine-protein kinase, kinase, transferase, p38 map kinase, alternative splicing, atp-binding, cytoplasm, nucleotide-binding, nucleus, phosphoprotein
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm (By similarity): Q16539
• Total number of polymer chains: 1
• Total formula weight: 42811.83

Authors

Sack, J.S. (deposition date: 2008-02-01, release date: 2008-03-25, Last modification date: 2024-02-21)

Primary citation

Liu, C.,Lin, J.,Pitt, S.,Zhang, R.F.,Sack, J.S.,Kiefer, S.E.,Kish, K.,Doweyko, A.M.,Zhang, H.,Marathe, P.H.,Trzaskos, J.,Mckinnon, M.,Dodd, J.H.,Barrish, J.C.,Schieven, G.L.,Leftheris, K.
Benzothiazole based inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 18:1874-1879, 2008

PubMed Abstract: Rational design, synthesis, and SAR studies of a novel class of benzothiazole based inhibitors of p38alpha MAP kinase are described. The issue of metabolic instability associated with vicinal phenyl, benzo[d]thiazol-6-yl oxazoles/imidazoles was addressed by the replacement of the central oxazole or imidazole ring with an aminopyrazole system. The proposed binding mode of this new class of p38alpha inhibitors was confirmed by X-ray crystallographic studies of a representative inhibitor (6a) bound to the p38alpha enzyme.

PubMed: 18296051
DOI: 10.1016/j.bmcl.2008.02.011

Experimental method

X-RAY DIFFRACTION (2.8 Å)