7akg

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(New page: '''Unreleased structure''' The entry 7akg is ON HOLD Authors: Chaikuad, A., Knapp, S., Structural Genomics Consortium (SGC) Description: Crystal structure of STK17B with bound dovitini...)
Current revision (12:11, 1 February 2024) (edit) (undo)
 
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'''Unreleased structure'''
 
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The entry 7akg is ON HOLD
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==Crystal structure of STK17B with bound dovitinib==
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<StructureSection load='7akg' size='340' side='right'caption='[[7akg]], [[Resolution|resolution]] 2.08&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[7akg]] is a 1 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=7AKG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7AKG FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.08&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=38O:4-AMINO-5-FLUORO-3-[5-(4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL]QUINOLIN-2(1H)-ONE'>38O</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7akg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7akg OCA], [https://pdbe.org/7akg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7akg RCSB], [https://www.ebi.ac.uk/pdbsum/7akg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7akg ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/ST17B_HUMAN ST17B_HUMAN] Phosphorylates myosin light chains (By similarity). Acts as a positive regulator of apoptosis.<ref>PMID:9786912</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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STK17B is a member of the death-associated protein kinase family and has been genetically linked to the development of diverse diseases. However, the role of STK17B in normal and disease pathology is poorly defined. Here, we present the discovery of thieno[3,2-d] pyrimidine SGC-STK17B-1 (11s), a high-quality chemical probe for this understudied "dark" kinase. 11s is an ATP-competitive inhibitor that showed remarkable selectivity over other kinases including the closely related STK17A. X-ray crystallography of 11s and related thieno[3,2-d]pyrimidines bound to STK17B revealed a unique P-loop conformation characterized by a salt bridge between R41 and the carboxylic acid of the inhibitor. Molecular dynamic simulations of STK17B revealed the flexibility of the P-loop and a wide range of R41 conformations available to the apo-protein. The isomeric thieno[2,3-d]pyrimidine SGC-STK17B-1N (19g) was identified as a negative control compound. The &gt;100-fold lower activity of 19g on STK17B was attributed to the reduced basicity of its pyrimidine N1.
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Authors: Chaikuad, A., Knapp, S., Structural Genomics Consortium (SGC)
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A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.,Picado A, Chaikuad A, Wells CI, Shrestha S, Zuercher WJ, Pickett JE, Kwarcinski FE, Sinha P, de Silva CS, Zutshi R, Liu S, Kannan N, Knapp S, Drewry DH, Willson TM J Med Chem. 2020 Dec 10;63(23):14626-14646. doi: 10.1021/acs.jmedchem.0c01174., Epub 2020 Nov 20. PMID:33215924<ref>PMID:33215924</ref>
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Description: Crystal structure of STK17B with bound dovitinib
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Chaikuad, A]]
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<div class="pdbe-citations 7akg" style="background-color:#fffaf0;"></div>
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[[Category: Knapp, S]]
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[[Category: Structural Genomics Consortium (Sgc)]]
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==See Also==
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*[[Serine/threonine protein kinase 3D structures|Serine/threonine protein kinase 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Chaikuad A]]
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[[Category: Knapp S]]

Current revision

Crystal structure of STK17B with bound dovitinib

PDB ID 7akg

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