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3vqu

From Proteopedia

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<StructureSection load='3vqu' size='340' side='right'caption='[[3vqu]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
<StructureSection load='3vqu' size='340' side='right'caption='[[3vqu]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3vqu]] is a 1 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=3VQU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3VQU FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3vqu]] 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=3VQU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3VQU FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=O22:4-[(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)AMINO]BENZAMIDE'>O22</scene></td></tr>
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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]] 2.4&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">TTK, MPS1, MPS1L1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=IOD:IODIDE+ION'>IOD</scene>, <scene name='pdbligand=O22:4-[(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)AMINO]BENZAMIDE'>O22</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dual-specificity_kinase Dual-specificity kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.12.1 2.7.12.1] </span></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=3vqu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3vqu OCA], [https://pdbe.org/3vqu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3vqu RCSB], [https://www.ebi.ac.uk/pdbsum/3vqu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3vqu ProSAT]</span></td></tr>
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<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=3vqu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3vqu OCA], [http://pdbe.org/3vqu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3vqu RCSB], [http://www.ebi.ac.uk/pdbsum/3vqu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3vqu ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/TTK_HUMAN TTK_HUMAN]] Phosphorylates proteins on serine, threonine, and tyrosine. Probably associated with cell proliferation. Essential for chromosome alignment by enhancing AURKB activity (via direct CDCA8 phosphorylation) at the centromere, and for the mitotic checkpoint.<ref>PMID:18243099</ref>
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[https://www.uniprot.org/uniprot/TTK_HUMAN TTK_HUMAN] Phosphorylates proteins on serine, threonine, and tyrosine. Probably associated with cell proliferation. Essential for chromosome alignment by enhancing AURKB activity (via direct CDCA8 phosphorylation) at the centromere, and for the mitotic checkpoint.<ref>PMID:18243099</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Monopolar spindle 1 (Mps1) is an attractive cancer drug target due to the important role that it plays in centrosome duplication, the spindle assembly checkpoint, and the maintenance of chromosomal stability. A design based on JNK inhibitors with an aminopyridine scaffold and subsequent modifications identified diaminopyridine 9 with an IC50 of 37 nM. The X-ray structure of 9 revealed that the Cys604 carbonyl group of the hinge region flips to form a hydrogen bond with the aniline NH group in 9. Further optimization of 9 led to 12 with improved cellular activity, suitable pharmacokinetic profiles, and good in vivo efficacy in the mouse A549 xenograft model. Moreover, 12 displayed excellent selectivity over 95 kinases, indicating the contribution of its unusual flipped-peptide conformation to its selectivity.
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Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation.,Kusakabe K, Ide N, Daigo Y, Itoh T, Higashino K, Okano Y, Tadano G, Tachibana Y, Sato Y, Inoue M, Wada T, Iguchi M, Kanazawa T, Ishioka Y, Dohi K, Tagashira S, Kido Y, Sakamoto S, Yasuo K, Maeda M, Yamamoto T, Higaki M, Endoh T, Ueda K, Shiota T, Murai H, Nakamura Y ACS Med Chem Lett. 2012 Jun 6;3(7):560-4. doi: 10.1021/ml3000879. eCollection, 2012 Jul 12. PMID:24900510<ref>PMID:24900510</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3vqu" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Dual-specificity kinase]]
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[[Category: Homo sapiens]]
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[[Category: Human]]
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[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Daigo, Y]]
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[[Category: Daigo Y]]
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[[Category: Dohi, K]]
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[[Category: Dohi K]]
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[[Category: Endoh, T]]
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[[Category: Endoh T]]
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[[Category: Higaki, M]]
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[[Category: Higaki M]]
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[[Category: Higashino, K]]
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[[Category: Higashino K]]
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[[Category: Ide, N]]
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[[Category: Ide N]]
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[[Category: Iguchi, M]]
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[[Category: Iguchi M]]
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[[Category: Inoue, M]]
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[[Category: Inoue M]]
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[[Category: Ishioka, Y]]
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[[Category: Ishioka Y]]
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[[Category: Itoh, T]]
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[[Category: Itoh T]]
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[[Category: Kanazawa, T]]
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[[Category: Kanazawa T]]
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[[Category: Kido, Y]]
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[[Category: Kido Y]]
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[[Category: Kusakabe, K]]
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[[Category: Kusakabe K]]
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[[Category: Maeda, M]]
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[[Category: Maeda M]]
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[[Category: Murai, H]]
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[[Category: Murai H]]
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[[Category: Nakamura, Y]]
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[[Category: Nakamura Y]]
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[[Category: Okano, Y]]
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[[Category: Okano Y]]
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[[Category: Sakamoto, S]]
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[[Category: Sakamoto S]]
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[[Category: Sato, Y]]
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[[Category: Sato Y]]
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[[Category: Shiota, T]]
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[[Category: Shiota T]]
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[[Category: Tachibana, Y]]
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[[Category: Tachibana Y]]
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[[Category: Tadano, G]]
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[[Category: Tadano G]]
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[[Category: Tagashira, S]]
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[[Category: Tagashira S]]
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[[Category: Ueda, K]]
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[[Category: Ueda K]]
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[[Category: Wada, T]]
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[[Category: Wada T]]
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[[Category: Yamamoto, T]]
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[[Category: Yamamoto T]]
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[[Category: Yasuo, K]]
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[[Category: Yasuo K]]
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[[Category: Kinase]]
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[[Category: Serine/threonine-protein kinase]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide

PDB ID 3vqu

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