8aem - Revision history

OCA at 08:11, 7 February 2024

2024-02-07T08:11:14Z

← Older revision		Revision as of 08:11, 7 February 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[8aem]] 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=8AEM OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AEM FirstGlance]. <br>		<table><tr><td colspan='2'>[[8aem]] 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=8AEM OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AEM FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=ATP:ADENOSINE-5-TRIPHOSPHATE'>ATP</scene>, <scene name='pdbligand=LVF:2-(5-chloranyl-1H-indol-3-yl)ethanenitrile'>LVF</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]] 1.6Å</td></tr>
			<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=ATP:ADENOSINE-5-TRIPHOSPHATE'>ATP</scene>, <scene name='pdbligand=LVF:2-(5-chloranyl-1H-indol-3-yl)ethanenitrile'>LVF</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=8aem FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8aem OCA], [https://pdbe.org/8aem PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8aem RCSB], [https://www.ebi.ac.uk/pdbsum/8aem PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8aem 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=8aem FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8aem OCA], [https://pdbe.org/8aem PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8aem RCSB], [https://www.ebi.ac.uk/pdbsum/8aem PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8aem ProSAT]</span></td></tr>
	</table>		</table>
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	CK2 is a ubiquitous protein kinase with an anti-apoptotic role and is found to be overexpressed in multiple cancer types. To this end, the inhibition of CK2 is of great interest with regard to the development of novel anti-cancer therapeutics. ATP-site inhibition of CK2 is possible; however, this typically results in poor selectivity due to the highly conserved nature of the catalytic site amongst kinases. An alternative methodology for the modulation of CK2 activity is through allosteric inhibition. The recently identified alphaD site represents a promising binding site for allosteric inhibition of CK2alpha. The work presented herein describes the development of a series of CK2alpha allosteric inhibitors through iterative cycles of X-ray crystallography and enzymatic assays, in addition to both fragment growing and fragment merging design strategies. The lead fragment developed, fragment 8, exhibits a high ligand efficiency, displays no drop off in activity between enzymatic and cellular assays, and successfully engages CK2alpha in cells. Furthermore, X-ray crystallographic analysis provided indications towards a novel mechanism of allosteric inhibition through alphaD site binding. Fragments described in this paper therefore represent promising starting points for the development of highly selective allosteric CK2 inhibitors.

	A fragment-based approach leading to the discovery of inhibitors of CK2alpha with a novel mechanism of action.,Brear P, De Fusco C, Atkinson EL, Iegre J, Francis-Newton NJ, Venkitaraman AR, Hyvonen M, Spring DR RSC Med Chem. 2022 Sep 16;13(11):1420-1426. doi: 10.1039/d2md00161f. eCollection , 2022 Nov 16. PMID:36426237<ref>PMID:36426237</ref>

	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 8aem" style="background-color:#fffaf0;"></div>~~
	~~== References ==~~
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 06:47, 29 March 2023

2023-03-29T06:47:36Z

@@ Line 1: / Line 1: @@
-The entry 8aem is ON HOLD  until Paper Publication
+==Structure of Compound 13 bound to CK2alpha==
-Authors:
+A fragment-based approach leading to the discovery of inhibitors of CK2alpha with a novel mechanism of action.,Brear P, De Fusco C, Atkinson EL, Iegre J, Francis-Newton NJ, Venkitaraman AR, Hyvonen M, Spring DR RSC Med Chem. 2022 Sep 16;13(11):1420-1426. doi: 10.1039/d2md00161f. eCollection , 2022 Nov 16. PMID:36426237<ref>PMID:36426237</ref>
-Description:
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>

OCA at 16:33, 27 July 2022

2022-07-27T16:33:10Z

← Older revision		Revision as of 16:33, 27 July 2022
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	'''Unreleased structure'''		'''Unreleased structure'''

	The entry 8aem is ON HOLD		The entry 8aem is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "8aem" [edit=sysop:move=sysop]

2022-07-20T04:19:04Z

Protected "8aem" [edit=sysop:move=sysop]

← Older revision	Revision as of 04:19, 20 July 2022
(No difference)

OCA: New page: '''Unreleased structure''' The entry 8aem is ON HOLD Authors: Description: Category: Unreleased Structures

2022-07-20T04:19:01Z

New page: '''Unreleased structure''' The entry 8aem is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 8aem is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]