3RIN

p38 kinase crystal structure in complex with small molecule inhibitor

Summary for 3RIN

• Entry DOI: 10.2210/pdb3rin/pdb
• Descriptor: Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide (3 entities in total)
• Functional Keywords: p38 map kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm (By similarity): Q16539
• Total number of polymer chains: 1
• Total formula weight: 41703.64

Authors

Segarra, V.,Eastwood, P.,Roca, R.,Fisher, M.,Lamers, M. (deposition date: 2011-04-14, release date: 2012-02-29, Last modification date: 2023-09-13)

Primary citation

Eastwood, P.,Gonzalez, J.,Gomez, E.,Vidal, B.,Caturla, F.,Roca, R.,Balague, C.,Orellana, A.,Dominguez, M.
Indolin-2-one p38(alpha) inhibitors I: design, profiling and crystallographic binding mode.
Bioorg.Med.Chem.Lett., 21:4130-4133, 2011

PubMed Abstract: The use of structure-based design and molecular modeling led to the discovery of indolin-2-one derivatives as potent and selective p38α inhibitors. The predicted binding mode was confirmed by X-ray crystallography.

PubMed: 21696951
DOI: 10.1016/j.bmcl.2011.05.114

Experimental method

X-RAY DIFFRACTION (2.2 Å)