2i0h

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Image:2i0h.gif

2i0h, resolution 2.00Å

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The structure of p38alpha in complex with an arylpyridazinone

Overview

p38 inhibitors based on 3,4-dihydropyrido[4,3-d]pyrimidazin-2-one template were synthesized and their SAR explored. Benchmark compounds 30, 35, and 36 were found to be potent against the enzyme. Crystal structure of p38 in complex with 30 indicated a key pi-stacking interaction with the pendant tyrosine residue-35 in the glycine-rich loop.

About this Structure

2I0H is a Single protein structure of sequence from Homo sapiens with and as ligands. Active as Mitogen-activated protein kinase, with EC number 2.7.11.24 Full crystallographic information is available from OCA.

Reference

p38 MAP kinase inhibitors. Part 6: 2-arylpyridazin-3-ones as templates for inhibitor design., Natarajan SR, Heller ST, Nam K, Singh SB, Scapin G, Patel S, Thompson JE, Fitzgerald CE, O'Keefe SJ, Bioorg Med Chem Lett. 2006 Nov 15;16(22):5809-13. Epub 2006 Aug 30. PMID:16945533

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