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1zzl

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{{STRUCTURE_1zzl| PDB=1zzl | SCENE= }}
{{STRUCTURE_1zzl| PDB=1zzl | SCENE= }}
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'''Crystal structure of P38 with triazolopyridine'''
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===Crystal structure of P38 with triazolopyridine===
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==Overview==
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Mimics of the benzimidazolone nucleus found in inhibitors of p38 kinase are proposed, and their theoretical potential as bioisosteres is described. A set of calculated descriptors relevant to the anticipated binding interaction for the fragments 1-methyl-1H-benzotriazole 5, 3-methyl-benzo[d]isoxazole 3, and 3-methyl-[1,2,4]triazolo[4,3-a]pyridine 4, pyridine 1, and 1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one 2 are reported. The design considerations and synthesis of p38 inhibitors based on these H-bond acceptor fragments is detailed. Comparative evaluation of the pyridine-, benzimidazolone-, benzotriazole-, and triazolopyridine-based inhibitors shows the triazoles 20 and 25 to be significantly more potent experimentally than the benzimidazolone after which they were modeled. An X-ray crystal structure of 25 bound to the active site shows that the triazole group serves as the H-bond acceptor but unexpectedly as a dual acceptor, inducing movement of the crossover connection of p38alpha. The computed descriptors for the hydrophobic and pi-pi interaction capacities were the most useful in ranking potency.
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(as it appears on PubMed at http://www.pubmed.gov), where 16134941 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16134941}}
==About this Structure==
==About this Structure==
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[[Category: Phosphorylation,serine/threonine-protein kinase]]
[[Category: Phosphorylation,serine/threonine-protein kinase]]
[[Category: Transferase]]
[[Category: Transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 18:16:36 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 12:59:56 2008''

Revision as of 10:00, 28 July 2008

Image:1zzl.png

Template:STRUCTURE 1zzl

Crystal structure of P38 with triazolopyridine

Template:ABSTRACT PUBMED 16134941

About this Structure

1ZZL is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Theoretical and experimental design of atypical kinase inhibitors: application to p38 MAP kinase., McClure KF, Abramov YA, Laird ER, Barberia JT, Cai W, Carty TJ, Cortina SR, Danley DE, Dipesa AJ, Donahue KM, Dombroski MA, Elliott NC, Gabel CA, Han S, Hynes TR, Lemotte PK, Mansour MN, Marr ES, Letavic MA, Pandit J, Ripin DB, Sweeney FJ, Tan D, Tao Y, J Med Chem. 2005 Sep 8;48(18):5728-37. PMID:16134941

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