7cil - Revision history

OCA at 16:08, 29 November 2023

2023-11-29T16:08:54Z

←Older revision		Revision as of 16:08, 29 November 2023
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	<StructureSection load='7cil' size='340' side='right'caption='[[7cil]], [[Resolution\|resolution]] 2.30Å' scene=''>		<StructureSection load='7cil' size='340' side='right'caption='[[7cil]], [[Resolution\|resolution]] 2.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[7cil]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CIL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CIL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7cil]] 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=7CIL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CIL FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat" id="~~ligandDat~~">~~<scene name='pdbligand=FZR:4-(cyclohexylamino)-2~~-[~~(1-methylpyrazol-4-yl)amino~~]~~-7H-pyrrolo[~~2,3~~-d]pyrimidine-5-carbonitrile'>FZR</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]] 2.3Å</td></tr>
-	<tr id='~~NonStdRes~~'><td class="sblockLbl"><b>[[~~Non-Standard_Residue~~\|~~NonStd Res~~:]]</b></td><td class="sblockDat"><scene name='pdbligand=~~TPO~~:~~PHOSPHOTHREONINE'>TPO</scene></td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FZR:4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile'>FZR</scene>, <scene name='pdbligand=TPO:PHOSPHOTHREONINE'>TPO</scene></td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>~~[[~~Gene\|Gene:~~]~~]</b~~></~~td><td class="sblockDat"~~>~~TTK~~, ~~MPS1, MPS1L1 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])~~<~~/td></tr>~~	+
-	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b></td><td class="sblockDat"><span class='plainlinks~~'>~~[https://en.wikipedia.org/wiki/Dual-specificity_kinase Dual-specificity kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.12.1 2.7.12.1]~~ </~~span~~></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=7cil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cil OCA], [https://pdbe.org/7cil PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cil RCSB], [https://www.ebi.ac.uk/pdbsum/7cil PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cil ProSAT]</span></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=7cil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cil OCA], [https://pdbe.org/7cil PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cil RCSB], [https://www.ebi.ac.uk/pdbsum/7cil PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cil ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[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>	+	[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>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</div>		</div>
	<div class="pdbe-citations 7cil" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 7cil" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Dual specificity protein kinase 3D structures\|Dual specificity protein kinase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Dual-specificity kinase]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Human~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Cho~~, H Y~~]]	+	[[Category: Cho HY]]
-	[[Category: Choi~~, H G~~]]	+	[[Category: Choi HG]]
-	[[Category: Kim~~, H L~~]]	+	[[Category: Kim HL]]
-	[[Category: Kim~~, N D~~]]	+	[[Category: Kim ND]]
-	[[Category: Ko~~, E H~~]]	+	[[Category: Ko EH]]
-	[[Category: Lee~~, Y H~~]]	+	[[Category: Lee YH]]
-	[[Category: Park~~, Y W~~]]	+	[[Category: Park YW]]
-	[[Category: Son~~, J B]]~~	+	[[Category: Son JB]]
-	~~[[Category: Kinase mps1 ttk structure-guided drug design]]~~	+
-	~~[[Category: Transferase~~]]	+

OCA at 12:31, 9 June 2021

2021-06-09T12:31:37Z

←Older revision		Revision as of 12:31, 9 June 2021
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	==Crystal structure of TTK kinase domain in complex with compound 7==		==Crystal structure of TTK kinase domain in complex with compound 7==
-	<StructureSection load='7cil' size='340' side='right'caption='[[7cil]]' scene=''>	+	<StructureSection load='7cil' size='340' side='right'caption='[[7cil]], [[Resolution\|resolution]] 2.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CIL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CIL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7cil]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CIL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CIL FirstGlance]. <br>
-	</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=7cil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cil OCA], [https://pdbe.org/7cil PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cil RCSB], [https://www.ebi.ac.uk/pdbsum/7cil PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cil ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FZR:4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile'>FZR</scene></td></tr>
		+	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=TPO:PHOSPHOTHREONINE'>TPO</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">TTK, MPS1, MPS1L1 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Dual-specificity_kinase Dual-specificity kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.12.1 2.7.12.1] </span></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=7cil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cil OCA], [https://pdbe.org/7cil PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cil RCSB], [https://www.ebi.ac.uk/pdbsum/7cil PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cil ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[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>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	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.
		+
		+	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>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7cil" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Dual-specificity kinase]]
		+	[[Category: Human]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Cho HY]]	+	[[Category: Cho, H Y]]
-	[[Category: Choi HG]]	+	[[Category: Choi, H G]]
-	[[Category: Kim HL]]	+	[[Category: Kim, H L]]
-	[[Category: Kim ND]]	+	[[Category: Kim, N D]]
-	[[Category: Ko EH]]	+	[[Category: Ko, E H]]
-	[[Category: Lee YH]]	+	[[Category: Lee, Y H]]
-	[[Category: Park YW]]	+	[[Category: Park, Y W]]
-	[[Category: Son JB]]	+	[[Category: Son, J B]]
		+	[[Category: Kinase mps1 ttk structure-guided drug design]]
		+	[[Category: Transferase]]

OCA at 09:20, 12 May 2021

2021-05-12T09:20:39Z

←Older revision		Revision as of 09:20, 12 May 2021
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7cil is ~~ON HOLD until Paper Publication~~	+	==Crystal structure of TTK kinase domain in complex with compound 7==
-		+	<StructureSection load='7cil' size='340' side='right'caption='[[7cil]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CIL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CIL FirstGlance]. <br>
-	~~Description~~:	+	</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=7cil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cil OCA], [https://pdbe.org/7cil PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cil RCSB], [https://www.ebi.ac.uk/pdbsum/7cil PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cil ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Cho HY]]
		+	[[Category: Choi HG]]
		+	[[Category: Kim HL]]
		+	[[Category: Kim ND]]
		+	[[Category: Ko EH]]
		+	[[Category: Lee YH]]
		+	[[Category: Park YW]]
		+	[[Category: Son JB]]

OCA at 06:47, 16 September 2020

2020-09-16T06:47:24Z

←Older revision		Revision as of 06:47, 16 September 2020
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7cil is ON HOLD	+	The entry 7cil is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "7cil" [edit=sysop:move=sysop]

2020-07-22T08:32:08Z

Protected "7cil" [edit=sysop:move=sysop]

←Older revision

Revision as of 08:32, 22 July 2020

OCA: New page: '''Unreleased structure''' The entry 7cil is ON HOLD Authors: Description: Category: Unreleased Structures

2020-07-22T08:32:06Z

New page: '''Unreleased structure''' The entry 7cil is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 7cil is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]