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4wg4

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==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613==
==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613==
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<StructureSection load='4wg4' size='340' side='right' caption='[[4wg4]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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<StructureSection load='4wg4' size='340' side='right'caption='[[4wg4]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4wg4]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WG4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WG4 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4wg4]] 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=4WG4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WG4 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=UWB:3-(7-ETHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>UWB</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]] 2.3&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4wg3|4wg3]], [[4wg5|4wg5]]</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=UWB:3-(7-ETHOXYNAPHTHALEN-2-YL)-1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>UWB</scene></td></tr>
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<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>
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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=4wg4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wg4 OCA], [https://pdbe.org/4wg4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wg4 RCSB], [https://www.ebi.ac.uk/pdbsum/4wg4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wg4 ProSAT]</span></td></tr>
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<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=4wg4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wg4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wg4 RCSB], [http://www.ebi.ac.uk/pdbsum/4wg4 PDBsum]</span></td></tr>
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</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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5-Aminopyrazole-4-carboxamide was used as an alternative scaffold to substitute for the pyrazolopyrimidine of a known "bumped kinase inhibitor" to create selective inhibitors of calcium-dependent protein kinase-1 from both Toxoplasma gondii and Cryptosporidium parvum. Compounds with low nanomolar inhibitory potencies against the target enzymes were obtained. The most selective inhibitors also exhibited submicromolar activities in T. gondii cell proliferation assays and were shown to be non-toxic to mammalian cells.
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Potent and selective inhibitors of CDPK1 from and based on a 5-aminopyrazole-4-carboxamide scaffold.,Zhang Z, Ojo KK, Vidadala R, Huang W, Geiger JA, Scheele S, Choi R, Reid MC, Keyloun KR, Rivas K, Siddaramaiah LK, Comess KM, Robinson KP, Merta PJ, Kifle L, Hol WG, Parsons M, Merritt EA, Maly DJ, Verlinde CL, Van Voorhis WC, Fan E ACS Med Chem Lett. 2014 Jan 9;5(1):40-44. PMID:24494061<ref>PMID:24494061</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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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Calcium/calmodulin-dependent protein kinase]]
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[[Category: Large Structures]]
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[[Category: Merritt, E A.]]
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[[Category: Toxoplasma gondii]]
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[[Category: Atp-binding]]
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[[Category: Merritt EA]]
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[[Category: Bumped kinase inhibitor]]
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[[Category: Calcium-binding]]
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[[Category: Serine/threonine protein kinase]]
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[[Category: Transferase]]
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Current revision

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613

PDB ID 4wg4

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