View source for 3she

==Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series==
<StructureSection load='3she' size='340' side='right' caption='[[3she]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3she]] 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=3SHE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3SHE FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=I85:N-{4-[(3S)-4-OXO-1,4,5,6-TETRAHYDROSPIRO[PIPERIDINE-3,7-PYRROLO[3,2-C]PYRIDIN]-2-YL]PYRIDIN-2-YL}-3-(TRIFLUOROMETHYL)BENZAMIDE'>I85</scene><br>
<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">MAPKAPK3 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
<tr><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>
<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=3she FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3she OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3she RCSB], [http://www.ebi.ac.uk/pdbsum/3she PDBsum]</span></td></tr>
<table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Optimization of our previously described pyrrolopiperidone series led to the identification of a new benzamide sub-series, which exhibits consistently high potency in biochemical and cell-based assays throughout the series. Strong inhibition of LPS-induced production of the cytokine TNFalpha is coupled to the regulation of HSP27 phosphorylation, indicating that the observed cellular effects result from the inhibition of MK2. X-ray crystallographic and computational analyses provide a rationale for the high potency of the series.

Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series.,Oubrie A, Kaptein A, de Zwart E, Hoogenboom N, Goorden R, van de Kar B, van Hoek M, de Kimpe V, van der Heijden R, Borsboom J, Kazemier B, de Roos J, Scheffers M, Lommerse J, Schultz-Fademrecht C, Barf T Bioorg Med Chem Lett. 2011 Nov 3. PMID:22119462<ref>PMID:22119462</ref>

From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
</div>
== References ==
<references/>
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Kazemier, B.]]
[[Category: Oubrie, A.]]
[[Category: Kinase domain with bound inhibitor]]
[[Category: Transferase-transferase inhibitor complex]]