3t3u - Revision history

OCA at 13:16, 14 March 2024

OCA — Thu, 14 Mar 2024 13:16:38 GMT

←Older revision		Revision as of 13:16, 14 March 2024
Line 3:		Line 3:
	<StructureSection load='3t3u' size='340' side='right'caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>		<StructureSection load='3t3u' size='340' side='right'caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Toxgo Toxgo~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T3U FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Toxoplasma_gondii Toxoplasma gondii]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T3U FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</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]] 2.1Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3i79\|3i79]], [[3i7b\|3i7b]], [[3i7c\|3i7c]], [[3n51\|3n51]], [[3nyv\|3nyv]], [[3mwu\|3mwu]], [[3ncg\|3ncg]], [[3sx9\|3sx9]], [[3sxf\|3sxf]], [[3t3v\|3t3v]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AAG53993, CDPK1, TGGT1_059880, TGVEG_042030 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5811 TOXGO])</td></tr>	+
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Calcium/calmodulin-dependent_protein_kinase Calcium/calmodulin-dependent protein kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.17 2.7.11.17] </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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [https://pdbe.org/3t3u PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [https://www.ebi.ac.uk/pdbsum/3t3u PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3u 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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [https://pdbe.org/3t3u PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [https://www.ebi.ac.uk/pdbsum/3t3u PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3u ProSAT]</span></td></tr>
	</table>		</table>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[https://www.uniprot.org/uniprot/Q9BJF5_TOXGO Q9BJF5_TOXGO]
-	Diseases caused by the apicomplexan protozoans Toxoplasma gondii and Cryptosporidium parvum are a major health concern. The life cycle of these parasites is regulated by a family of calcium-dependent protein kinases (CDPKs) that have no direct homologs in the human host. Fortuitously, CDPK1 from both parasites contains a rare glycine gatekeeper residue adjacent to the ATP-binding pocket. This has allowed creation of a series of C3-substituted pyrazolopyrimidine compounds that are potent inhibitors selective for CDPK1 over a panel of human kinases. Here we demonstrate that selectivity is further enhanced by modi fi cation of the scaffold at the C1 position. The explanation for this unexpected result is provided by crystal structures of the inhibitors bound to CDPK1 and the human kinase c-SRC. Furthermore, the insight gained from these studies was applied to transform an alternative ATP-competitive scaffold lacking potency and selectivity for CDPK1 into a low nanomolar inhibitor of this enzyme with no activity against SRC.	+
-		+
-	Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.,Larson ET, Ojo KK, Murphy RC, Johnson SM, Zhang Z, Kim JE, Leibly DJ, Fox AM, Reid MC, Dale EJ, Perera BG, Kim J, Hewitt SN, Hol WG, Verlinde CL, Fan E, Van Voorhis WC, Maly DJ, Merritt EA J Med Chem. 2012 Feb 27. PMID:~~22369268<ref>PMID:22369268<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®~~/~~PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 3t3u" style="background-color:#fffaf0;"></div>~~	+
-	~~== References ==~~	+
-	~~<references~~/>	+
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Calcium/calmodulin-dependent protein kinase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Toxgo~~]]	+	[[Category: Toxoplasma gondii]]
-	[[Category: Larson~~, E T~~]]	+	[[Category: Larson ET]]
-	[[Category: Merritt~~, E A]]~~	+	[[Category: Merritt EA]]
-	~~[[Category: Atp-binding]]~~	+
-	~~[[Category: Bumped kinase inhibitor]]~~	+
-	~~[[Category: Calcium-binding]]~~	+
-	~~[[Category: Calmodulin]]~~	+
-	~~[[Category: Ef hand]]~~	+
-	~~[[Category: Serine/threonine protein kinase]]~~	+
-	~~[[Category: Transferase]]~~	+
-	~~[[Category: Transferase-transferase inhibitor complex~~]]	+

OCA at 16:41, 6 July 2022

OCA — Wed, 06 Jul 2022 16:41:53 GMT

←Older revision		Revision as of 16:41, 6 July 2022
Line 1:		Line 1:

	==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130==		==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130==
-	<StructureSection load='3t3u' size='340' side='right' caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>	+	<StructureSection load='3t3u' size='340' side='right'caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Toxgo Toxgo]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3T3U FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Toxgo Toxgo]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T3U FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3i79\|3i79]], [[3i7b\|3i7b]], [[3i7c\|3i7c]], [[3n51\|3n51]], [[3nyv\|3nyv]], [[3mwu\|3mwu]], [[3ncg\|3ncg]], [[3sx9\|3sx9]], [[3sxf\|3sxf]], [[3t3v\|3t3v]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3i79\|3i79]], [[3i7b\|3i7b]], [[3i7c\|3i7c]], [[3n51\|3n51]], [[3nyv\|3nyv]], [[3mwu\|3mwu]], [[3ncg\|3ncg]], [[3sx9\|3sx9]], [[3sxf\|3sxf]], [[3t3v\|3t3v]]</div></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AAG53993, CDPK1, TGGT1_059880, TGVEG_042030 ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5811 TOXGO])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AAG53993, CDPK1, TGGT1_059880, TGVEG_042030 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5811 TOXGO])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Calcium/calmodulin-dependent_protein_kinase Calcium/calmodulin-dependent protein kinase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.17 2.7.11.17] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Calcium/calmodulin-dependent_protein_kinase Calcium/calmodulin-dependent protein kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.17 2.7.11.17] </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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [~~http~~://pdbe.org/3t3u PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3t3u PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3u 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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [https://pdbe.org/3t3u PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [https://www.ebi.ac.uk/pdbsum/3t3u PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3u ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 24:		Line 24:
	</StructureSection>		</StructureSection>
	[[Category: Calcium/calmodulin-dependent protein kinase]]		[[Category: Calcium/calmodulin-dependent protein kinase]]
		+	[[Category: Large Structures]]
	[[Category: Toxgo]]		[[Category: Toxgo]]
	[[Category: Larson, E T]]		[[Category: Larson, E T]]

OCA at 11:30, 10 December 2016

OCA — Sat, 10 Dec 2016 11:30:35 GMT

←Older revision		Revision as of 11:30, 10 December 2016
Line 1:		Line 1:
		+
	==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130==		==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130==
	<StructureSection load='3t3u' size='340' side='right' caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>		<StructureSection load='3t3u' size='340' side='right' caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Toxoplasma_gondii Toxoplasma gondii~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T3U FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Toxgo Toxgo]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T3U FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3i79\|3i79]], [[3i7b\|3i7b]], [[3i7c\|3i7c]], [[3n51\|3n51]], [[3nyv\|3nyv]], [[3mwu\|3mwu]], [[3ncg\|3ncg]], [[3sx9\|3sx9]], [[3sxf\|3sxf]], [[3t3v\|3t3v]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3i79\|3i79]], [[3i7b\|3i7b]], [[3i7c\|3i7c]], [[3n51\|3n51]], [[3nyv\|3nyv]], [[3mwu\|3mwu]], [[3ncg\|3ncg]], [[3sx9\|3sx9]], [[3sxf\|3sxf]], [[3t3v\|3t3v]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AAG53993, CDPK1, TGGT1_059880, TGVEG_042030 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5811 ~~Toxoplasma gondii~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AAG53993, CDPK1, TGGT1_059880, TGVEG_042030 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5811 TOXGO])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium/calmodulin-dependent_protein_kinase Calcium/calmodulin-dependent protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.17 2.7.11.17] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium/calmodulin-dependent_protein_kinase Calcium/calmodulin-dependent protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.17 2.7.11.17] </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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [http://www.ebi.ac.uk/pdbsum/3t3u 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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [http://pdbe.org/3t3u PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [http://www.ebi.ac.uk/pdbsum/3t3u PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3t3u ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
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 3t3u" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>
Line 22:		Line 24:
	</StructureSection>		</StructureSection>
	[[Category: Calcium/calmodulin-dependent protein kinase]]		[[Category: Calcium/calmodulin-dependent protein kinase]]
-	[[Category: ~~Toxoplasma gondii~~]]	+	[[Category: Toxgo]]
	[[Category: Larson, E T]]		[[Category: Larson, E T]]
	[[Category: Merritt, E A]]		[[Category: Merritt, E A]]

OCA at 11:24, 9 December 2014

OCA — Tue, 09 Dec 2014 11:24:19 GMT

←Older revision		Revision as of 11:24, 9 December 2014
Line 1:		Line 1:
-	[[~~Image:~~3t3u.~~png~~\|~~left~~\|~~200px~~]]	+	==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130==
		+	<StructureSection load='3t3u' size='340' side='right' caption='[[3t3u]], [[Resolution\|resolution]] 2.10Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3t3u]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Toxoplasma_gondii Toxoplasma gondii]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T3U FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BK6:3-(6-METHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>BK6</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3i79\|3i79]], [[3i7b\|3i7b]], [[3i7c\|3i7c]], [[3n51\|3n51]], [[3nyv\|3nyv]], [[3mwu\|3mwu]], [[3ncg\|3ncg]], [[3sx9\|3sx9]], [[3sxf\|3sxf]], [[3t3v\|3t3v]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AAG53993, CDPK1, TGGT1_059880, TGVEG_042030 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5811 Toxoplasma gondii])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Calcium/calmodulin-dependent_protein_kinase Calcium/calmodulin-dependent protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.17 2.7.11.17] </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=3t3u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t3u OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t3u RCSB], [http://www.ebi.ac.uk/pdbsum/3t3u PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Diseases caused by the apicomplexan protozoans Toxoplasma gondii and Cryptosporidium parvum are a major health concern. The life cycle of these parasites is regulated by a family of calcium-dependent protein kinases (CDPKs) that have no direct homologs in the human host. Fortuitously, CDPK1 from both parasites contains a rare glycine gatekeeper residue adjacent to the ATP-binding pocket. This has allowed creation of a series of C3-substituted pyrazolopyrimidine compounds that are potent inhibitors selective for CDPK1 over a panel of human kinases. Here we demonstrate that selectivity is further enhanced by modi fi cation of the scaffold at the C1 position. The explanation for this unexpected result is provided by crystal structures of the inhibitors bound to CDPK1 and the human kinase c-SRC. Furthermore, the insight gained from these studies was applied to transform an alternative ATP-competitive scaffold lacking potency and selectivity for CDPK1 into a low nanomolar inhibitor of this enzyme with no activity against SRC.

-	~~{{STRUCTURE_3t3u\| PDB=3t3u \| SCENE= }}~~	+	Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.,Larson ET, Ojo KK, Murphy RC, Johnson SM, Zhang Z, Kim JE, Leibly DJ, Fox AM, Reid MC, Dale EJ, Perera BG, Kim J, Hewitt SN, Hol WG, Verlinde CL, Fan E, Van Voorhis WC, Maly DJ, Merritt EA J Med Chem. 2012 Feb 27. PMID:22369268<ref>PMID:22369268</ref>

-	~~===Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor~~, ~~RM-1-130===~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~{{ABSTRACT_PUBMED_22369268}}~~	+	== References ==
-		+	<references/>
-	~~==About this Structure==~~	+	__TOC__
-	~~[[3t3u]] is~~ a ~~1 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Toxoplasma_gondii Toxoplasma gondii]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA].~~	+	</StructureSection>
-		+
-	==~~Reference~~==	+
-	<~~ref group="xtra">PMID:022369268<~~/~~ref~~><~~ref group="xtra">PMID:020436472</ref><ref group="xtra">PMID:021116453</ref><references group="xtra"~~/>	+
	[[Category: Calcium/calmodulin-dependent protein kinase]]		[[Category: Calcium/calmodulin-dependent protein kinase]]
	[[Category: Toxoplasma gondii]]		[[Category: Toxoplasma gondii]]
-	[[Category: Larson, E T.]]	+	[[Category: Larson, E T]]
-	[[Category: Merritt, E A.]]	+	[[Category: Merritt, E A]]
	[[Category: Atp-binding]]		[[Category: Atp-binding]]
	[[Category: Bumped kinase inhibitor]]		[[Category: Bumped kinase inhibitor]]

OCA at 08:27, 9 January 2013

OCA — Wed, 09 Jan 2013 08:27:24 GMT

←Older revision		Revision as of 08:27, 9 January 2013
Line 1:		Line 1:
-	[[Image:3t3u.~~jpg~~\|left\|200px]]	+	[[Image:3t3u.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_3t3u", creates the "Structure Box" on the page.
-	You may change the PDB parameter (which sets the PDB file loaded into the applet)
-	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-	or leave the SCENE parameter empty for the default display.
-	-->
	{{STRUCTURE_3t3u\| PDB=3t3u \| SCENE= }}		{{STRUCTURE_3t3u\| PDB=3t3u \| SCENE= }}

	===Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130===		===Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130===

-
-	<!--
-	The line below this paragraph, {{ABSTRACT_PUBMED_22369268}}, adds the Publication Abstract to the page
-	(as it appears on PubMed at http://www.pubmed.gov), where 22369268 is the PubMed ID number.
-	-->
	{{ABSTRACT_PUBMED_22369268}}		{{ABSTRACT_PUBMED_22369268}}

OCA at 06:37, 14 March 2012

OCA — Wed, 14 Mar 2012 06:37:04 GMT

←Older revision		Revision as of 06:37, 14 March 2012
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3t3u.jpg\|left\|200px]]

-	The ~~entry 3t3u~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3t3u", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_3t3u\| PDB=3t3u \| SCENE= }}

-	~~Authors: Larson~~, ~~E.T., Merritt, E.A.~~	+	===Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130===

-	~~Description~~: ~~Calcium~~-~~Dependent Protein Kinase~~ 1 from Toxoplasma gondii ~~(TgCDPK1) in complex with Bumped Kinase Inhibitor~~, RM-1-~~130~~	+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_22369268}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 22369268 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_22369268}}
		+
		+	==About this Structure==
		+	[[3t3u]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Toxoplasma_gondii Toxoplasma gondii]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T3U OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:022369268</ref><ref group="xtra">PMID:020436472</ref><ref group="xtra">PMID:021116453</ref><references group="xtra"/>
		+	[[Category: Calcium/calmodulin-dependent protein kinase]]
		+	[[Category: Toxoplasma gondii]]
		+	[[Category: Larson, E T.]]
		+	[[Category: Merritt, E A.]]
		+	[[Category: Atp-binding]]
		+	[[Category: Bumped kinase inhibitor]]
		+	[[Category: Calcium-binding]]
		+	[[Category: Calmodulin]]
		+	[[Category: Ef hand]]
		+	[[Category: Serine/threonine protein kinase]]
		+	[[Category: Transferase]]
		+	[[Category: Transferase-transferase inhibitor complex]]

OCA at 05:53, 17 August 2011

OCA — Wed, 17 Aug 2011 05:53:21 GMT

←Older revision		Revision as of 05:53, 17 August 2011
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 3t3u is ON HOLD	+	The entry 3t3u is ON HOLD until Paper Publication

	Authors: Larson, E.T., Merritt, E.A.		Authors: Larson, E.T., Merritt, E.A.

	Description: Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130		Description: Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130

OCA: Protected "3t3u" [edit=sysop:move=sysop]

OCA — Wed, 03 Aug 2011 08:25:54 GMT

Protected "3t3u" [edit=sysop:move=sysop]

←Older revision

Revision as of 08:25, 3 August 2011

OCA: New page: '''Unreleased structure''' The entry 3t3u is ON HOLD Authors: Larson, E.T., Merritt, E.A. Description: Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex wi...

OCA — Wed, 03 Aug 2011 08:25:53 GMT

New page: '''Unreleased structure''' The entry 3t3u is ON HOLD Authors: Larson, E.T., Merritt, E.A. Description: Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex wi...

New page

'''Unreleased structure'''

The entry 3t3u is ON HOLD

Authors: Larson, E.T., Merritt, E.A.

Description: Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130