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7mgk

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TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

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Retrieved from "http://52.214.119.220/wiki/index.php/7mgk"

Categories: Homo sapiens | Large Structures | Shewchuk LM

@@ Line 3: / Line 3: @@
 <StructureSection load='7mgk' size='340' side='right'caption='[[7mgk]], [[Resolution|resolution]] 3.10&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[7mgk]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7MGK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7MGK FirstGlance]. <br>
+<table><tr><td colspan='2'>[[7mgk]] is a 4 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=7MGK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7MGK FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ZGD:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N-[3-(trifluoromethyl)phenyl]urea'>ZGD</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]] 3.1&#8491;</td></tr>
-<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ZGD:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N-[3-(trifluoromethyl)phenyl]urea'>ZGD</scene></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=7mgk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7mgk OCA], [https://pdbe.org/7mgk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7mgk RCSB], [https://www.ebi.ac.uk/pdbsum/7mgk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7mgk ProSAT]</span></td></tr>
 </table>
 == Disease ==
-[[https://www.uniprot.org/uniprot/TNI3K_HUMAN TNI3K_HUMAN]] The disease is caused by mutations affecting the gene represented in this entry.
+[https://www.uniprot.org/uniprot/TNI3K_HUMAN TNI3K_HUMAN] The disease is caused by mutations affecting the gene represented in this entry.
 == Function ==
-[[https://www.uniprot.org/uniprot/TNI3K_HUMAN TNI3K_HUMAN]] May play a role in cardiac physiology.<ref>PMID:12721663</ref>
+[https://www.uniprot.org/uniprot/TNI3K_HUMAN TNI3K_HUMAN] May play a role in cardiac physiology.<ref>PMID:12721663</ref>
-<div style="background-color:#fffaf0;">
-== Publication Abstract from PubMed ==
-A series of diarylurea inhibitors of the cardiac-specific kinase TNNI3K were developed to elucidate the biological function of TNNI3K and evaluate TNNI3K as a therapeutic target for the treatment of cardiovascular diseases. Utilizing a structure-based design, enhancements in kinase selectivity were engineered into the series, capitalizing on the established X-ray crystal structures of TNNI3K, VEGFR2, p38alpha, and B-Raf. Our efforts culminated in the discovery of an in vivo tool compound 47 (GSK329), which exhibited desirable TNNI3K potency and rat pharmacokinetic properties as well as promising kinase selectivity against VEGFR2 (40-fold), p38alpha (80-fold), and B-Raf (&gt;200-fold). Compound 47 demonstrated positive cardioprotective outcomes in a mouse model of ischemia/reperfusion cardiac injury, indicating that optimized exemplars from this series, such as 47, are favorable leads for discovering novel medicines for cardiac diseases.
-Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38alpha, and B-Raf.,Patterson JR, Graves AP, Stoy P, Cheung M, Desai TA, Fries H, Gatto GJ Jr, Holt DA, Shewchuk L, Totoritis R, Wang L, Kallander LS J Med Chem. 2021 Oct 26. doi: 10.1021/acs.jmedchem.1c00700. PMID:34699203<ref>PMID:34699203</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 7mgk" style="background-color:#fffaf0;"></div>
 == References ==
 <references/>
 __TOC__
 </StructureSection>
+[[Category: Homo sapiens]]
 [[Category: Large Structures]]
-[[Category: Non-specific serine/threonine protein kinase]]
+[[Category: Shewchuk LM]]
-[[Category: Shewchuk, L M]]
-[[Category: Cark]]
-[[Category: Kinase]]
-[[Category: Transferase]]
-[[Category: Transferase-inhibitor complex]]

7mgk

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TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

Structural highlights

Disease

Function

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References

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