7clh

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'''Unreleased structure'''
 
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The entry 7clh is ON HOLD
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==Crystal structure of TTK kinase domain in complex with compound 19==
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<StructureSection load='7clh' size='340' side='right'caption='[[7clh]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CLH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CLH 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]] 2.9&#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=G5C:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile'>G5C</scene>, <scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene>, <scene name='pdbligand=TPO:PHOSPHOTHREONINE'>TPO</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=7clh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7clh OCA], [https://pdbe.org/7clh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7clh RCSB], [https://www.ebi.ac.uk/pdbsum/7clh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7clh ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Triple-negative breast cancer (TNBC) is an aggressive breast-cancer subtype associated with poor prognosis and high relapse rates. Monopolar spindle 1 kinase (MPS1) is an apical dual-specificity protein kinase that is over-expressed in TNBC. We herein report a highly selective MPS1 inhibitor based on a 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile scaffold. Our lead optimization was guided by key X-ray crystal structure analysis. In vivo evaluation of candidate (9) is shown to effectively mitigate human TNBC cell proliferation.
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Authors: Kim, H.L., Cho, H.Y., Park, Y.W., Lee, Y.H., Son, J.B., Ko, E.H., Choi, H.G., Kim, N.D.
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X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.,Lee Y, Kim H, Kim H, Cho HY, Jee JG, Seo KA, Son JB, Ko E, Choi HG, Kim ND, Kim I J Med Chem. 2021 May 4. doi: 10.1021/acs.jmedchem.1c00542. PMID:33942608<ref>PMID:33942608</ref>
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Description: Crystal structure of TTK kinase domain in complex with compound 19
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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: Choi, H.G]]
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<div class="pdbe-citations 7clh" style="background-color:#fffaf0;"></div>
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[[Category: Kim, N.D]]
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[[Category: Park, Y.W]]
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==See Also==
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[[Category: Kim, H.L]]
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*[[Dual specificity protein kinase 3D structures|Dual specificity protein kinase 3D structures]]
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[[Category: Ko, E.H]]
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== References ==
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[[Category: Cho, H.Y]]
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<references/>
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[[Category: Lee, Y.H]]
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__TOC__
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[[Category: Son, J.B]]
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</StructureSection>
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[[Category: Large Structures]]
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[[Category: Cho HY]]
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[[Category: Choi HG]]
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[[Category: Kim HL]]
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[[Category: Kim ND]]
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[[Category: Ko EH]]
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[[Category: Lee YH]]
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[[Category: Park YW]]
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[[Category: Son JB]]

Current revision

Crystal structure of TTK kinase domain in complex with compound 19

PDB ID 7clh

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