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==Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one==
==Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one==
<StructureSection load='5kz8' size='340' side='right' caption='[[5kz8]], [[Resolution|resolution]] 3.21&Aring;' scene=''>
<StructureSection load='5kz8' size='340' side='right'caption='[[5kz8]], [[Resolution|resolution]] 3.21&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[5kz8]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5KZ8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5KZ8 FirstGlance]. <br>
<table><tr><td colspan='2'>[[5kz8]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5KZ8 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5KZ8 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6Z5:5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one'>6Z5</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 3.21&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5kz7|5kz7]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=6Z5:5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one'>6Z5</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">MARK2, EMK1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5kz8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5kz8 OCA], [https://pdbe.org/5kz8 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5kz8 RCSB], [https://www.ebi.ac.uk/pdbsum/5kz8 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5kz8 ProSAT]</span></td></tr>
<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=5kz8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5kz8 OCA], [http://pdbe.org/5kz8 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5kz8 RCSB], [http://www.ebi.ac.uk/pdbsum/5kz8 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5kz8 ProSAT]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
== Function ==
== Publication Abstract from PubMed ==
[https://www.uniprot.org/uniprot/MARK2_HUMAN MARK2_HUMAN]
The initial structure activity relationships around an isoindoline uHTS hit will be described. Information gleaned from ligand co-crystal structures allowed for rapid refinements in both MARK potency and kinase selectivity. These efforts allowed for the identification of a compound with properties suitable for use as an in vitro tool compound for validation studies on MARK as a viable target for Alzheimer's disease.


Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.,Katz JD, Haidle A, Childers KK, Zabierek AA, Jewell JP, Hou Y, Altman MD, Szewczak A, Chen D, Harsch A, Hayashi M, Warren L, Hutton M, Nuthall H, Su HP, Munshi S, Stanton MG, Davies IW, Munoz B, Northrup A Bioorg Med Chem Lett. 2017 Jan 1;27(1):114-120. doi: 10.1016/j.bmcl.2016.08.068. , Epub 2016 Oct 22. PMID:27816515<ref>PMID:27816515</ref>
==See Also==
 
*[[Serine/threonine protein kinase 3D structures|Serine/threonine protein kinase 3D structures]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5kz8" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Human]]
[[Category: Homo sapiens]]
[[Category: Munshi, S K]]
[[Category: Large Structures]]
[[Category: Su, H P]]
[[Category: Munshi SK]]
[[Category: Mark]]
[[Category: Su HP]]
[[Category: Serine/threonine-protein kinase]]
[[Category: Transferase-transferase inhibitor complex]]

Latest revision as of 12:42, 6 March 2024

Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one

5kz8, resolution 3.21Å

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