3v51

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[[Image:3v51.png|left|200px]]
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==Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor RM-1-176==
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<StructureSection load='3v51' size='340' side='right' caption='[[3v51]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3v51]] 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=3V51 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3V51 FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=I76:3-{6-[(3-CHLOROBENZYL)OXY]NAPHTHALEN-2-YL}-1-(PROPAN-2-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE'>I76</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3upx|3upx]], [[3upz|3upz]], [[3uqf|3uqf]], [[3uqg|3uqg]], [[3v5p|3v5p]], [[3v5t|3v5t]]</td></tr>
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<tr><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>
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<tr><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3v51 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3v51 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3v51 RCSB], [http://www.ebi.ac.uk/pdbsum/3v51 PDBsum]</span></td></tr>
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<table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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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The line below this paragraph, containing "STRUCTURE_3v51", creates the "Structure Box" on the page.
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{{STRUCTURE_3v51| PDB=3v51 | SCENE= }}
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===Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor RM-1-176===
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From MEDLINE®/PubMed®, 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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The line below this paragraph, {{ABSTRACT_PUBMED_22369268}}, adds the Publication Abstract to the page
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__TOC__
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(as it appears on PubMed at http://www.pubmed.gov), where 22369268 is the PubMed ID number.
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</StructureSection>
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{{ABSTRACT_PUBMED_22369268}}
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==About this Structure==
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[[3v51]] 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=3V51 OCA].
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==Reference==
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<ref group="xtra">PMID:022369268</ref><ref group="xtra">PMID:020436472</ref><ref group="xtra">PMID:021116453</ref><references group="xtra"/>
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[[Category: Calcium/calmodulin-dependent protein kinase]]
[[Category: Calcium/calmodulin-dependent protein kinase]]
[[Category: Toxoplasma gondii]]
[[Category: Toxoplasma gondii]]

Revision as of 05:59, 5 June 2014

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor RM-1-176

3v51, resolution 1.95Å

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