3m2w

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[[Image:3m2w.png|left|200px]]
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==Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor==
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<StructureSection load='3m2w' size='340' side='right' caption='[[3m2w]], [[Resolution|resolution]] 2.41&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3m2w]] 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=3M2W OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3M2W FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=L8I:2-(2-FLUOROPHENYL)-1-METHYL-6,8,9,11-TETRAHYDROSPIRO[AZETIDINE-3,10-PYRIDO[3,4 4,5]PYRROLO[2,3-F]ISOQUINOLIN]-7(5H)-ONE'>L8I</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3kga|3kga]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">MAPKAPK2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[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] </span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3m2w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3m2w OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3m2w RCSB], [http://www.ebi.ac.uk/pdbsum/3m2w PDBsum]</span></td></tr>
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</table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/m2/3m2w_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Spirocyclopropane- and spiroazetidine-substituted tetracycles 13D-E and 16A are described as orally active MK2 inhibitors. The spiroazetidine derivatives are potent MK2 inhibitors with IC(50)&lt;3 nM and inhibit the release of TNFalpha (IC(50)&lt;0.3 microM) from hPBMCs and hsp27 phosphorylation in anisomycin stimulated THP-1 cells. The spirocyclopropane analogues are less potent against MK2 (IC(50)=0.05-0.23 microM), less potent in cells (IC(50)&lt;1.1 microM), but show good oral absorption. Compound 13E (100mg/kg po; bid) showed oral activity in rAIA and mCIA, with significant reduction of swelling and histological score.
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{{STRUCTURE_3m2w| PDB=3m2w | SCENE= }}
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In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.,Revesz L, Schlapbach A, Aichholz R, Dawson J, Feifel R, Hawtin S, Littlewood-Evans A, Koch G, Kroemer M, Mobitz H, Scheufler C, Velcicky J, Huppertz C Bioorg Med Chem Lett. 2010 Aug 1;20(15):4719-23. Epub 2010 Apr 11. PMID:20591669<ref>PMID:20591669</ref>
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===Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor===
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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{{ABSTRACT_PUBMED_20591669}}
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==About this Structure==
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[[3m2w]] 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=3M2W OCA].
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==See Also==
==See Also==
*[[Mitogen-activated protein kinase|Mitogen-activated protein kinase]]
*[[Mitogen-activated protein kinase|Mitogen-activated protein kinase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:020591669</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Non-specific serine/threonine protein kinase]]
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[[Category: Be, C.]]
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[[Category: Be, C]]
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[[Category: Huppertz, C.]]
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[[Category: Huppertz, C]]
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[[Category: Izaac, A.]]
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[[Category: Izaac, A]]
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[[Category: Kroemer, M.]]
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[[Category: Kroemer, M]]
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[[Category: Revesz, L.]]
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[[Category: Revesz, L]]
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[[Category: Scheufler, C.]]
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[[Category: Scheufler, C]]
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[[Category: Schlapbach, A.]]
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[[Category: Schlapbach, A]]
[[Category: Atp-binding]]
[[Category: Atp-binding]]
[[Category: Atp-site kinase inhibitor]]
[[Category: Atp-site kinase inhibitor]]

Revision as of 09:34, 9 December 2014

Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor

3m2w, resolution 2.41Å

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