3t60

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==5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase==
==5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase==
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<StructureSection load='3t60' size='340' side='right' caption='[[3t60]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
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<StructureSection load='3t60' size='340' side='right'caption='[[3t60]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3t60]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Plasmodium_falciparum Plasmodium falciparum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T60 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3T60 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3t60]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Plasmodium_falciparum_3D7 Plasmodium falciparum 3D7]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T60 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T60 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=DUA:2,5-DIDEOXY-5-(TRITYLAMINO)URIDINE'>DUA</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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]] 2.396&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3t64|3t64]]</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=DUA:2,5-DIDEOXY-5-(TRITYLAMINO)URIDINE'>DUA</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PF11_0282 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5833 Plasmodium falciparum])</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=3t60 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t60 OCA], [https://pdbe.org/3t60 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t60 RCSB], [https://www.ebi.ac.uk/pdbsum/3t60 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t60 ProSAT]</span></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/dUTP_diphosphatase dUTP diphosphatase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.1.23 3.6.1.23] </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=3t60 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t60 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3t60 RCSB], [http://www.ebi.ac.uk/pdbsum/3t60 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/Q8II92_PLAF7 Q8II92_PLAF7]
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Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase) is a potential drug target for malaria. We previously reported some 5'-tritylated deoxyuridine analogues (both cyclic and acyclic) as selective inhibitors of the Plasmodium falciparum dUTPase. Modelling studies indicated that it might be possible to replace the trityl group with a diphenyl moiety, as two of the phenyl groups are buried, whereas the third is exposed to solvent. Herein we report the synthesis and evaluation of some diphenyl analogues that have lower lipophilicity and molecular weight than the trityl lead compound. Co-crystal structures show that the diphenyl inhibitors bind in a similar manner to the corresponding trityl derivatives, with the two phenyl moieties occupying the predicted buried phenyl binding sites. The diphenyl compounds prepared show similar or slightly lower inhibition of PfdUTPase, and similar or weaker inhibition of parasite growth than the trityl compounds.
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Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.,Hampton SE, Baragana B, Schipani A, Bosch-Navarrete C, Musso-Buendia JA, Recio E, Kaiser M, Whittingham JL, Roberts SM, Shevtsov M, Brannigan JA, Kahnberg P, Brun R, Wilson KS, Gonzalez-Pacanowska D, Johansson NG, Gilbert IH ChemMedChem. 2011 Oct 4;6(10):1816-31. PMID:22049550<ref>PMID:22049550</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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==See Also==
==See Also==
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*[[Deoxyuridine 5'-triphosphate nucleotidohydrolase|Deoxyuridine 5'-triphosphate nucleotidohydrolase]]
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*[[DUTPase 3D structures|DUTPase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Plasmodium falciparum]]
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[[Category: Large Structures]]
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[[Category: DUTP diphosphatase]]
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[[Category: Plasmodium falciparum 3D7]]
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[[Category: Baragana, B]]
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[[Category: Baragana B]]
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[[Category: Bosch-Navarrete, C]]
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[[Category: Bosch-Navarrete C]]
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[[Category: Brannigan, J A]]
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[[Category: Brannigan JA]]
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[[Category: Brun, R]]
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[[Category: Brun R]]
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[[Category: Gilbert, I H]]
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[[Category: Gilbert IH]]
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[[Category: Gonzalez-Pacanowska, D]]
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[[Category: Gonzalez-Pacanowska D]]
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[[Category: Hampton, S E]]
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[[Category: Hampton SE]]
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[[Category: Johansson, N G]]
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[[Category: Johansson NG]]
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[[Category: Kahnberg, P]]
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[[Category: Kahnberg P]]
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[[Category: Kaiser, M]]
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[[Category: Kaiser M]]
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[[Category: Musso-Buendia, A]]
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[[Category: Musso-Buendia A]]
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[[Category: Recio, E]]
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[[Category: Recio E]]
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[[Category: Roberts, S M]]
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[[Category: Roberts SM]]
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[[Category: Schipani, A]]
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[[Category: Schipani A]]
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[[Category: Shevtsov, M]]
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[[Category: Shevtsov M]]
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[[Category: Whittingham, J L]]
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[[Category: Whittingham JL]]
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[[Category: Wilson, K S]]
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[[Category: Wilson KS]]
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[[Category: Dutp binding]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Nucleus]]
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[[Category: Trimeric dutpase]]
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Current revision

5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase

PDB ID 3t60

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