7nb1 - Revision history

OCA at 12:32, 1 February 2024

OCA — Thu, 01 Feb 2024 12:32:01 GMT

←Older revision		Revision as of 12:32, 1 February 2024
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	==Crystal structure of human choline alpha in complex with an inhibitor==		==Crystal structure of human choline alpha in complex with an inhibitor==
-	<StructureSection load='7nb1' size='340' side='right'caption='[[7nb1]]' scene=''>	+	<StructureSection load='7nb1' size='340' side='right'caption='[[7nb1]], [[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=7NB1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7NB1 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7nb1]] is a 2 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=7NB1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7NB1 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=7nb1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7nb1 OCA], [https://pdbe.org/7nb1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7nb1 RCSB], [https://www.ebi.ac.uk/pdbsum/7nb1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7nb1 ProSAT]</span></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='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EPE:4-(2-HYDROXYETHYL)-1-PIPERAZINE+ETHANESULFONIC+ACID'>EPE</scene>, <scene name='pdbligand=U6T:4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide'>U6T</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=7nb1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7nb1 OCA], [https://pdbe.org/7nb1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7nb1 RCSB], [https://www.ebi.ac.uk/pdbsum/7nb1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7nb1 ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/CHKA_HUMAN CHKA_HUMAN] Has a key role in phospholipid biosynthesis and may contribute to tumor cell growth. Catalyzes the first step in phosphatidylcholine biosynthesis. Contributes to phosphatidylethanolamine biosynthesis. Phosphorylates choline and ethanolamine. Has higher activity with choline.<ref>PMID:19915674</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	In this article we describe the identification of unprecedented ATP-competitive ChoKalpha inhibitors starting from initial hit NMS-P830 that binds to ChoKalpha in an ATP concentration-dependent manner. This result is confirmed by the co-crystal structure of NMS-P830 in complex with Delta75-ChoKalpha. NMS-P830 is able to inhibit ChoKalpha in cells resulting in the reduction of intracellular phosphocholine formation. A structure-based medicinal chemistry program resulted in the identification of selective compounds that have good biochemical activity, solubility and metabolic stability and are suitable for further optimization. The ChoKalpha inhibitors disclosed in this article demonstrate for the first time the possibility to inhibit ChoKalpha with ATP-competitive compounds.
		+
		+	Identification of unprecedented ATP-competitive choline kinase inhibitors.,Quartieri F, Nesi M, Avanzi NR, Borghi D, Casale E, Corti E, Cucchi U, Donati D, Fasolini M, Felder ER, Galvani A, Giorgini ML, Lomolino A, Menichincheri M, Orrenius C, Perrera C, Re Depaolini S, Riccardi-Sirtori F, Salsi E, Isacchi A, Gnocchi P Bioorg Med Chem Lett. 2021 Aug 18;51:128310. doi: 10.1016/j.bmcl.2021.128310. PMID:34416377<ref>PMID:34416377</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7nb1" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Choline kinase 3D structures\|Choline kinase 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Casale E]]		[[Category: Casale E]]
	[[Category: Fasolini M]]		[[Category: Fasolini M]]

OCA at 11:43, 13 October 2021

OCA — Wed, 13 Oct 2021 11:43:13 GMT

←Older revision		Revision as of 11:43, 13 October 2021
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-	'''Unreleased structure'''

-	~~The entry 7nb1 is ON HOLD until Paper Publication~~	+	==Crystal structure of human choline alpha in complex with an inhibitor==
-		+	<StructureSection load='7nb1' size='340' side='right'caption='[[7nb1]]' scene=''>
-	~~Authors: Casale, E., Fasolini, M.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7NB1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7NB1 FirstGlance]. <br>
-	~~Description:~~ Crystal structure of human choline alpha in complex with an inhibitor	+	</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=7nb1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7nb1 OCA], [https://pdbe.org/7nb1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7nb1 RCSB], [https://www.ebi.ac.uk/pdbsum/7nb1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7nb1 ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: Casale, E]]	+	__TOC__
-	[[Category: Fasolini, M]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Casale E]]
		+	[[Category: Fasolini M]]

OCA at 05:44, 24 February 2021

OCA — Wed, 24 Feb 2021 05:44:47 GMT

←Older revision		Revision as of 05:44, 24 February 2021
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7nb1 is ON HOLD	+	The entry 7nb1 is ON HOLD until Paper Publication

	Authors: Casale, E., Fasolini, M.		Authors: Casale, E., Fasolini, M.

OCA: Protected "7nb1" [edit=sysop:move=sysop]

OCA — Wed, 03 Feb 2021 09:34:16 GMT

Protected "7nb1" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:34, 3 February 2021

OCA: New page: '''Unreleased structure''' The entry 7nb1 is ON HOLD Authors: Casale, E., Fasolini, M. Description: Crystal structure of human choline alpha in complex with an inhibitor [[Category: Un...

OCA — Wed, 03 Feb 2021 09:34:15 GMT

New page: '''Unreleased structure''' The entry 7nb1 is ON HOLD Authors: Casale, E., Fasolini, M. Description: Crystal structure of human choline alpha in complex with an inhibitor [[Category: Un...

New page

'''Unreleased structure'''

The entry 7nb1 is ON HOLD

Authors: Casale, E., Fasolini, M.

Description: Crystal structure of human choline alpha in complex with an inhibitor
[[Category: Unreleased Structures]]
[[Category: Casale, E]]
[[Category: Fasolini, M]]