1zz2
From Proteopedia
(New page: 200px<br /> <applet load="1zz2" size="450" color="white" frame="true" align="right" spinBox="true" caption="1zz2, resolution 2.0Å" /> '''Two Classes of p38al...) |
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| - | [[Image:1zz2.gif|left|200px]]<br /> | + | [[Image:1zz2.gif|left|200px]]<br /><applet load="1zz2" size="350" color="white" frame="true" align="right" spinBox="true" |
| - | <applet load="1zz2" size=" | + | |
caption="1zz2, resolution 2.0Å" /> | caption="1zz2, resolution 2.0Å" /> | ||
'''Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes'''<br /> | '''Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes'''<br /> | ||
==Overview== | ==Overview== | ||
| - | Two new classes of diphenylether inhibitors of p38alpha MAP kinase are | + | Two new classes of diphenylether inhibitors of p38alpha MAP kinase are described. Both chemical classes are based on a common diphenylether core that is identified by simulated fragment annealing as one of the most favored chemotypes within a prominent hydrophobic pocket of the p38alpha ATP-binding site. In the fully elaborated molecules, the diphenylether moiety acts as an anchor occupying the deep pocket, while polar extensions make specific interactions with either the adenine binding site or the phosphate binding site of ATP. The synthesis, crystallographic analysis, and biological activity of these p38alpha inhibitors are discussed. |
==About this Structure== | ==About this Structure== | ||
| - | 1ZZ2 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with BOG and B11 as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] Full crystallographic information is available from [http:// | + | 1ZZ2 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=BOG:'>BOG</scene> and <scene name='pdbligand=B11:'>B11</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZZ2 OCA]. |
==Reference== | ==Reference== | ||
| Line 16: | Line 15: | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Karpusas, M.]] | [[Category: Karpusas, M.]] | ||
| - | [[Category: Michelotti, E | + | [[Category: Michelotti, E L.]] |
| - | [[Category: Moffett, K | + | [[Category: Moffett, K K.]] |
| - | [[Category: Springman, E | + | [[Category: Springman, E B.]] |
[[Category: B11]] | [[Category: B11]] | ||
[[Category: BOG]] | [[Category: BOG]] | ||
[[Category: protein-inhibitor complex]] | [[Category: protein-inhibitor complex]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 16:20:32 2008'' |
Revision as of 14:20, 21 February 2008
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Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes
Overview
Two new classes of diphenylether inhibitors of p38alpha MAP kinase are described. Both chemical classes are based on a common diphenylether core that is identified by simulated fragment annealing as one of the most favored chemotypes within a prominent hydrophobic pocket of the p38alpha ATP-binding site. In the fully elaborated molecules, the diphenylether moiety acts as an anchor occupying the deep pocket, while polar extensions make specific interactions with either the adenine binding site or the phosphate binding site of ATP. The synthesis, crystallographic analysis, and biological activity of these p38alpha inhibitors are discussed.
About this Structure
1ZZ2 is a Single protein structure of sequence from Homo sapiens with and as ligands. Active as Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 Full crystallographic information is available from OCA.
Reference
Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes., Michelotti EL, Moffett KK, Nguyen D, Kelly MJ, Shetty R, Chai X, Northrop K, Namboodiri V, Campbell B, Flynn GA, Fujimoto T, Hollinger FP, Bukhtiyarova M, Springman EB, Karpusas M, Bioorg Med Chem Lett. 2005 Dec 1;15(23):5274-9. Epub 2005 Sep 19. PMID:16169718
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