4aac

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[[Image:4aac.png|left|200px]]
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==P38ALPHA MAP KINASE BOUND TO CMPD 29==
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<StructureSection load='4aac' size='340' side='right' caption='[[4aac]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4aac]] is a 1 chain structure with 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=4AAC OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AAC FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AAV:N-ISOXAZOL-3-YL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXO-QUINAZOLIN-3-YL]BENZAMIDE'>AAV</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2baj|2baj]], [[1wfc|1wfc]], [[3zsi|3zsi]], [[1w7h|1w7h]], [[1wbo|1wbo]], [[1kv2|1kv2]], [[1bmk|1bmk]], [[1yqj|1yqj]], [[1bl7|1bl7]], [[1zyj|1zyj]], [[1a9u|1a9u]], [[1wbt|1wbt]], [[2i0h|2i0h]], [[3zs5|3zs5]], [[2yiw|2yiw]], [[2baq|2baq]], [[1wbv|1wbv]], [[1zz2|1zz2]], [[1di9|1di9]], [[1w83|1w83]], [[1bl6|1bl6]], [[3zsh|3zsh]], [[1m7q|1m7q]], [[1ian|1ian]], [[1oz1|1oz1]], [[1wbn|1wbn]], [[3zya|3zya]], [[2bak|2bak]], [[3zsg|3zsg]], [[1wbs|1wbs]], [[2bal|2bal]], [[1ouk|1ouk]], [[1ouy|1ouy]], [[2y8o|2y8o]], [[2yis|2yis]], [[1r39|1r39]], [[1wbw|1wbw]], [[1kv1|1kv1]], [[1w82|1w82]], [[2yix|2yix]], [[1r3c|1r3c]], [[1ove|1ove]], [[1w84|1w84]], [[1zzl|1zzl]]</td></tr>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Mitogen-activated_protein_kinase Mitogen-activated protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.24 2.7.11.24] </span></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4aac FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4aac OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4aac RCSB], [http://www.ebi.ac.uk/pdbsum/4aac PDBsum]</span></td></tr>
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<table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A novel, potent and selective quinazolinone series of inhibitors of p38alpha MAP kinase has been identified. Modifications designed to address the issues of poor aqueous solubility and high plasma protein binding as well as embedded aniline functionalities resulted in the identification of a clinical candidate N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703). Optimisation was guided by understanding of the binding modes from X-ray crystallographic studies which showed a switch from DFG 'out' to DFG 'in' as the inhibitor size was reduced to improve overall properties.
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The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703), a clinical p38alpha MAP kinase inhibitor for the treatment of inflammatory diseases.,Brown DS, Cumming JG, Bethel P, Finlayson J, Gerhardt S, Nash I, Pauptit RA, Pike KG, Reid A, Snelson W, Swallow S, Thompson C Bioorg Med Chem Lett. 2012 Jun 15;22(12):3879-83. Epub 2012 May 2. PMID:22608965<ref>PMID:22608965</ref>
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The line below this paragraph, containing "STRUCTURE_4aac", creates the "Structure Box" on the page.
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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or leave the SCENE parameter empty for the default display.
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{{STRUCTURE_4aac| PDB=4aac | SCENE= }}
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===P38ALPHA MAP KINASE BOUND TO CMPD 29===
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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</div>
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==See Also==
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<!--
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*[[Mitogen-activated protein kinase|Mitogen-activated protein kinase]]
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The line below this paragraph, {{ABSTRACT_PUBMED_22608965}}, adds the Publication Abstract to the page
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== References ==
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(as it appears on PubMed at http://www.pubmed.gov), where 22608965 is the PubMed ID number.
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<references/>
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__TOC__
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{{ABSTRACT_PUBMED_22608965}}
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</StructureSection>
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==About this Structure==
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[[4aac]] is a 1 chain structure with 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=4AAC OCA].
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==Reference==
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<ref group="xtra">PMID:022608965</ref><references group="xtra"/>
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Mitogen-activated protein kinase]]
[[Category: Mitogen-activated protein kinase]]

Revision as of 07:27, 5 June 2014

P38ALPHA MAP KINASE BOUND TO CMPD 29

4aac, resolution 2.50Å

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