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3t3u

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Current revision (13:16, 14 March 2024) (edit) (undo)
 
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<StructureSection load='3t3u' size='340' side='right'caption='[[3t3u]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
<StructureSection load='3t3u' size='340' side='right'caption='[[3t3u]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<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>
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<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>
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</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>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.1&#8491;</td></tr>
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<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>
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<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>
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<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>
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<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>
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<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>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/Q9BJF5_TOXGO Q9BJF5_TOXGO]
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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.
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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>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3t3u" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Calcium/calmodulin-dependent protein kinase]]
 
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Toxgo]]
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[[Category: Toxoplasma gondii]]
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[[Category: Larson, E T]]
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[[Category: Larson ET]]
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[[Category: Merritt, E A]]
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[[Category: Merritt EA]]
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[[Category: Atp-binding]]
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[[Category: Bumped kinase inhibitor]]
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[[Category: Calcium-binding]]
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[[Category: Calmodulin]]
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[[Category: Ef hand]]
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[[Category: Serine/threonine protein kinase]]
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[[Category: Transferase]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

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

PDB ID 3t3u

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OCA

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