4cg8 - Revision history

OCA at 12:09, 20 December 2023

OCA — Wed, 20 Dec 2023 12:09:53 GMT

←Older revision		Revision as of 12:09, 20 December 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</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]] 1.75Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [https://pdbe.org/4cg8 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [https://www.ebi.ac.uk/pdbsum/4cg8 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cg8 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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [https://pdbe.org/4cg8 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [https://www.ebi.ac.uk/pdbsum/4cg8 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cg8 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== 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>	+	[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 ==
		+	Human choline kinase alpha (CKalpha) is a validated drug target for the treatment of cancer. In recent years, a large number of CK inhibitors have been synthesized, and one of them is currently being evaluated in Phase I clinical trials as a treatment for solid tumors. Here we have evaluated a new series of asymmetrical biscationic CK inhibitors by means of enzymatic, crystallographic, and antitumor studies. We demonstrate that one of these structures adopts a completely new binding mode not observed before inducing the aperture of an adjacent binding site. This compound shows antiproliferative and apoptotic effects on cancer cells through activation of caspase-3. Therefore, this study not only provides fruitful insights into the design of more efficient compounds that may target different regions in CKalpha1 but also explains how these compounds induce apoptosis in cancer cells.
		+
		+	Discovery of a New Binding Site on Human Choline Kinase alpha1: Design, Synthesis, Crystallographic Studies, and Biological Evaluation of Asymmetrical Bispyridinium Derivatives.,Rubio-Ruiz B, Figuerola-Conchas A, Ramos-Torrecillas J, Capitan-Canadas F, Rios-Marco P, Carrasco MP, Gallo MA, Espinosa A, Marco C, Ruiz C, Entrena A, Hurtado-Guerrero R, Conejo-Garcia A J Med Chem. 2014 Jan 14. PMID:24387243<ref>PMID:24387243</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4cg8" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==

OCA at 17:44, 7 September 2022

OCA — Wed, 07 Sep 2022 17:44:47 GMT

←Older revision		Revision as of 17:44, 7 September 2022
Line 3:		Line 3:
	<StructureSection load='4cg8' size='340' side='right'caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='4cg8' size='340' side='right'caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene>~~</td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene></td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cg9\|4cg9]], [[4cga\|4cga]]~~</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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [https://pdbe.org/4cg8 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [https://www.ebi.ac.uk/pdbsum/4cg8 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cg8 ProSAT]</span></td></tr>
-	<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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [~~http~~://pdbe.org/4cg8 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4cg8 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4cg8 ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://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>	+	[[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 ==~~	+
-	Human choline kinase alpha (CKalpha) is a validated drug target for the treatment of cancer. In recent years, a large number of CK inhibitors have been synthesized, and one of them is currently being evaluated in Phase I clinical trials as a treatment for solid tumors. Here we have evaluated a new series of asymmetrical biscationic CK inhibitors by means of enzymatic, crystallographic, and antitumor studies. We demonstrate that one of these structures adopts a completely new binding mode not observed before inducing the aperture of an adjacent binding site. This compound shows antiproliferative and apoptotic effects on cancer cells through activation of caspase-3. Therefore, this study not only provides fruitful insights into the design of more efficient compounds that may target different regions in CKalpha1 but also explains how these compounds induce apoptosis in cancer cells.	+
-		+
-	Discovery of a New Binding Site on Human Choline Kinase alpha1: Design, Synthesis, Crystallographic Studies, and Biological Evaluation of Asymmetrical Bispyridinium Derivatives.,Rubio-Ruiz B, Figuerola-Conchas A, Ramos-Torrecillas J, Capitan-Canadas F, Rios-Marco P, Carrasco MP, Gallo MA, Espinosa A, Marco C, Ruiz C, Entrena A, Hurtado-Guerrero R, Conejo-Garcia A J Med Chem. 2014 Jan 14. PMID:24387243<ref>PMID:24387243</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 4cg8" style="background-color:#fffaf0;"></div~~>	+

	==See Also==		==See Also==
-	*[[Choline kinase\|Choline kinase]]	+	*[[Choline kinase 3D structures\|Choline kinase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Conejo-Garcia, A]]	+	[[Category: Conejo-Garcia A]]
-	[[Category: Entrena-Guadix, A]]	+	[[Category: Entrena-Guadix A]]
-	[[Category: Figuerola-Conchas, A]]	+	[[Category: Figuerola-Conchas A]]
-	[[Category: Hurtado-Guerrero, R]]	+	[[Category: Hurtado-Guerrero R]]
-	[[Category: Rubio-Ruiz, B]]	+	[[Category: Rubio-Ruiz B]]
-	~~[[Category: Cancer]]~~	+
-	~~[[Category: Drug target]]~~	+
-	~~[[Category: Transferase~~]]	+

OCA at 09:10, 20 March 2019

OCA — Wed, 20 Mar 2019 09:10:32 GMT

←Older revision		Revision as of 09:10, 20 March 2019
Line 1:		Line 1:

	==Human choline kinase a1 in complex with compound 14==		==Human choline kinase a1 in complex with compound 14==
-	<StructureSection load='4cg8' size='340' side='right' caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>	+	<StructureSection load='4cg8' size='340' side='right'caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4cg8]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cg9\|4cg9]], [[4cga\|4cga]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cg9\|4cg9]], [[4cga\|4cga]]</td></tr>
Line 26:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Conejo-Garcia, A]]		[[Category: Conejo-Garcia, A]]
	[[Category: Entrena-Guadix, A]]		[[Category: Entrena-Guadix, A]]

OCA at 11:36, 15 December 2016

OCA — Thu, 15 Dec 2016 11:36:14 GMT

←Older revision		Revision as of 11:36, 15 December 2016
Line 1:		Line 1:
		+
	==Human choline kinase a1 in complex with compound 14==		==Human choline kinase a1 in complex with compound 14==
	<StructureSection load='4cg8' size='340' side='right' caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='4cg8' size='340' side='right' caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4cg8]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cg9\|4cg9]], [[4cga\|4cga]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cg9\|4cg9]], [[4cga\|4cga]]</td></tr>
-	<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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [http://www.ebi.ac.uk/pdbsum/4cg8 PDBsum]</span></td></tr>	+	<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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [http://pdbe.org/4cg8 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [http://www.ebi.ac.uk/pdbsum/4cg8 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4cg8 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 17:		Line 18:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 4cg8" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 24:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Human]]
	[[Category: Conejo-Garcia, A]]		[[Category: Conejo-Garcia, A]]
		+	[[Category: Entrena-Guadix, A]]
	[[Category: Figuerola-Conchas, A]]		[[Category: Figuerola-Conchas, A]]
-	[[Category: Guadix, A Entrena-]]
	[[Category: Hurtado-Guerrero, R]]		[[Category: Hurtado-Guerrero, R]]
	[[Category: Rubio-Ruiz, B]]		[[Category: Rubio-Ruiz, B]]

OCA at 11:49, 25 December 2014

OCA — Thu, 25 Dec 2014 11:49:42 GMT

←Older revision		Revision as of 11:49, 25 December 2014
Line 7:		Line 7:
	<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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [http://www.ebi.ac.uk/pdbsum/4cg8 PDBsum]</span></td></tr>		<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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [http://www.ebi.ac.uk/pdbsum/4cg8 PDBsum]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://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;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 18:10, 21 December 2014

OCA — Sun, 21 Dec 2014 18:10:37 GMT

←Older revision		Revision as of 18:10, 21 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_4cg8\| PDB=4cg8 \| SCENE= }}~~	+	==Human choline kinase a1 in complex with compound 14==
-	===Human choline kinase a1 in complex with compound 14===	+	<StructureSection load='4cg8' size='340' side='right' caption='[[4cg8]], [[Resolution\|resolution]] 1.75Å' scene=''>
-	{{~~ABSTRACT_PUBMED_24387243~~}}	+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4cg8]] 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=4CG8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CG8 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G8S:4-[(4-CHLOROPHENYL)(METHYL)AMINO]-1-{4-[4-(4-{[4-(DIMETHYLAMINO)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM'>G8S</scene>, <scene name='pdbligand=G8V:1-BENZYL-4-(DIMETHYLAMINO)PYRIDINIUM'>G8V</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cg9\|4cg9]], [[4cga\|4cga]]</td></tr>
		+	<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=4cg8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cg8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cg8 RCSB], [http://www.ebi.ac.uk/pdbsum/4cg8 PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Human choline kinase alpha (CKalpha) is a validated drug target for the treatment of cancer. In recent years, a large number of CK inhibitors have been synthesized, and one of them is currently being evaluated in Phase I clinical trials as a treatment for solid tumors. Here we have evaluated a new series of asymmetrical biscationic CK inhibitors by means of enzymatic, crystallographic, and antitumor studies. We demonstrate that one of these structures adopts a completely new binding mode not observed before inducing the aperture of an adjacent binding site. This compound shows antiproliferative and apoptotic effects on cancer cells through activation of caspase-3. Therefore, this study not only provides fruitful insights into the design of more efficient compounds that may target different regions in CKalpha1 but also explains how these compounds induce apoptosis in cancer cells.

-	~~==Function==~~	+	Discovery of a New Binding Site on Human Choline Kinase alpha1: Design, Synthesis, Crystallographic Studies, and Biological Evaluation of Asymmetrical Bispyridinium Derivatives.,Rubio-Ruiz B, Figuerola-Conchas A, Ramos-Torrecillas J, Capitan-Canadas F, Rios-Marco P, Carrasco MP, Gallo MA, Espinosa A, Marco C, Ruiz C, Entrena A, Hurtado-Guerrero R, Conejo-Garcia A J Med Chem. 2014 Jan 14. PMID:24387243<ref>PMID:24387243</ref>
-	~~[[http~~:~~//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>	+

-	~~==About this Structure==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[4cg8]] is~~ a ~~1 chain structure~~. ~~Full crystallographic information is available from [http://oca~~.~~weizmann~~.~~ac.il~~/~~oca-bin/ocashort?id=4CG8 OCA].~~	+	</div>

-	==~~Reference~~==	+	==See Also==
-	~~<ref group~~=~~"xtra">PMID:024387243</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	*[[Choline kinase\|Choline kinase]]
-	[[Category: Conejo-Garcia, A.]]	+	== References ==
-	[[Category: Figuerola-Conchas, A.]]	+	<references/>
-	[[Category: Guadix, A Entrena-.]]	+	__TOC__
-	[[Category: Hurtado-Guerrero, R.]]	+	</StructureSection>
-	[[Category: Rubio-Ruiz, B.]]	+	[[Category: Human]]
		+	[[Category: Conejo-Garcia, A]]
		+	[[Category: Figuerola-Conchas, A]]
		+	[[Category: Guadix, A Entrena-]]
		+	[[Category: Hurtado-Guerrero, R]]
		+	[[Category: Rubio-Ruiz, B]]
	[[Category: Cancer]]		[[Category: Cancer]]
	[[Category: Drug target]]		[[Category: Drug target]]
	[[Category: Transferase]]		[[Category: Transferase]]

OCA at 08:12, 15 January 2014

OCA — Wed, 15 Jan 2014 08:12:00 GMT

←Older revision		Revision as of 08:12, 15 January 2014
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	{{STRUCTURE_4cg8\| PDB=4cg8 \| SCENE= }}
		+	===Human choline kinase a1 in complex with compound 14===
		+	{{ABSTRACT_PUBMED_24387243}}

-	~~The entry 4cg8 is ON HOLD~~	+	==Function==
		+	[[http://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>

-	~~Authors~~: ~~Rubio-Ruiz, B~~.~~, Figuerola-Conchas, A~~.~~, Entrena- Guadix, A., Hurtado-Guerrero, R~~.~~, Conejo~~-~~Garcia, A~~.	+	==About this Structure==
		+	[[4cg8]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CG8 OCA].

-	~~Description~~: ~~Human choline kinase a1 in complex with compound 14~~	+	==Reference==
		+	<ref group="xtra">PMID:024387243</ref><references group="xtra"/><references/>
		+	[[Category: Conejo-Garcia, A.]]
		+	[[Category: Figuerola-Conchas, A.]]
		+	[[Category: Guadix, A Entrena-.]]
		+	[[Category: Hurtado-Guerrero, R.]]
		+	[[Category: Rubio-Ruiz, B.]]
		+	[[Category: Cancer]]
		+	[[Category: Drug target]]
		+	[[Category: Transferase]]

OCA: Protected "4cg8" [edit=sysop:move=sysop]

OCA — Wed, 27 Nov 2013 09:21:00 GMT

Protected "4cg8" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:21, 27 November 2013

OCA: New page: '''Unreleased structure''' The entry 4cg8 is ON HOLD Authors: Rubio-Ruiz, B., Figuerola-Conchas, A., Entrena- Guadix, A., Hurtado-Guerrero, R., Conejo-Garcia, A. Description: Human cho...

OCA — Wed, 27 Nov 2013 09:20:58 GMT

New page: '''Unreleased structure''' The entry 4cg8 is ON HOLD Authors: Rubio-Ruiz, B., Figuerola-Conchas, A., Entrena- Guadix, A., Hurtado-Guerrero, R., Conejo-Garcia, A. Description: Human cho...

New page

'''Unreleased structure'''

The entry 4cg8 is ON HOLD

Authors: Rubio-Ruiz, B., Figuerola-Conchas, A., Entrena- Guadix, A., Hurtado-Guerrero, R., Conejo-Garcia, A.

Description: Human choline kinase a1 in complex with compound 14