1m7q

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[[Image:1m7q.jpg|left|200px]]<br /><applet load="1m7q" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1m7q.jpg|left|200px]]
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caption="1m7q, resolution 2.4&Aring;" />
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'''Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor'''<br />
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{{Structure
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|PDB= 1m7q |SIZE=350|CAPTION= <scene name='initialview01'>1m7q</scene>, resolution 2.4&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene> and <scene name='pdbligand=DQO:1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE'>DQO</scene>
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|ACTIVITY=
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|GENE=
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}}
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'''Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1M7Q 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=SO4:'>SO4</scene> and <scene name='pdbligand=DQO:'>DQO</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1M7Q OCA].
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1M7Q is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1M7Q OCA].
==Reference==
==Reference==
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Design and synthesis of potent, orally bioavailable dihydroquinazolinone inhibitors of p38 MAP kinase., Stelmach JE, Liu L, Patel SB, Pivnichny JV, Scapin G, Singh S, Hop CE, Wang Z, Strauss JR, Cameron PM, Nichols EA, O'Keefe SJ, O'Neill EA, Schmatz DM, Schwartz CD, Thompson CM, Zaller DM, Doherty JB, Bioorg Med Chem Lett. 2003 Jan 20;13(2):277-80. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=12482439 12482439]
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Design and synthesis of potent, orally bioavailable dihydroquinazolinone inhibitors of p38 MAP kinase., Stelmach JE, Liu L, Patel SB, Pivnichny JV, Scapin G, Singh S, Hop CE, Wang Z, Strauss JR, Cameron PM, Nichols EA, O'Keefe SJ, O'Neill EA, Schmatz DM, Schwartz CD, Thompson CM, Zaller DM, Doherty JB, Bioorg Med Chem Lett. 2003 Jan 20;13(2):277-80. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/12482439 12482439]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: serine/threonine kinase]]
[[Category: serine/threonine kinase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:52:26 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 12:40:03 2008''

Revision as of 10:40, 20 March 2008

Image:1m7q.jpg


PDB ID 1m7q

Drag the structure with the mouse to rotate
, resolution 2.4Å
Ligands: and
Coordinates: save as pdb, mmCIF, xml



Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor


Overview

The development of potent, orally bioavailable (in rat) and selective dihydroquinazolinone inhibitors of p38alpha MAP kinase is described. These analogues are hybrids of a pyridinylimidazole p38alpha inhibitor reported by Merck Research Laboratories and VX-745. Optimization of the C-5 phenyl and the C-7 piperidinyl substituents led to the identification of 15i which gave excellent suppression of TNF-alpha production in LPS-stimulated whole blood (IC(50)=10nM) and good oral exposure in rats (F=68%, AUCn PO=0.58 microM h).

About this Structure

1M7Q is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Design and synthesis of potent, orally bioavailable dihydroquinazolinone inhibitors of p38 MAP kinase., Stelmach JE, Liu L, Patel SB, Pivnichny JV, Scapin G, Singh S, Hop CE, Wang Z, Strauss JR, Cameron PM, Nichols EA, O'Keefe SJ, O'Neill EA, Schmatz DM, Schwartz CD, Thompson CM, Zaller DM, Doherty JB, Bioorg Med Chem Lett. 2003 Jan 20;13(2):277-80. PMID:12482439

Page seeded by OCA on Thu Mar 20 12:40:03 2008

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