4h98

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{{STRUCTURE_4h98| PDB=4h98 | SCENE= }}
 
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===Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)===
 
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{{ABSTRACT_PUBMED_23375226}}
 
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==About this Structure==
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==Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)==
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[[4h98]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Canga Canga]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4H98 OCA].
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<StructureSection load='4h98' size='340' side='right'caption='[[4h98]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4h98]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Candida_glabrata_CBS_138 Candida glabrata CBS 138]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4H98 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4H98 FirstGlance]. <br>
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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]] 2.9&#8491;</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=14Q:5-{3-[3-(1,3-BENZODIOXOL-5-YL)-5-METHOXYPHENYL]PROP-1-YN-1-YL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE'>14Q</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></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=4h98 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4h98 OCA], [https://pdbe.org/4h98 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4h98 RCSB], [https://www.ebi.ac.uk/pdbsum/4h98 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4h98 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q6FPH0_CANGA Q6FPH0_CANGA]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A novel strategy for targeting the pathogenic organisms Candida albicans and Candida glabrata focuses on the development of potent and selective antifolates effective against dihydrofolate reductase. Crystal structure analysis suggested that an essential loop at the active site (Thr 58-Phe 66) differs from the analogous residues in the human enzyme, potentially providing a mechanism for achieving selectivity. In order to probe the role of this loop, we employed chemical synthesis, crystal structure determination and molecular dynamics simulations. The results of these analyses show that the loop residues undergo ligand-induced conformational changes that are similar among the fungal and human species.
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==See Also==
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Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.,Paulsen JL, Viswanathan K, Wright DL, Anderson AC Bioorg Med Chem Lett. 2013 Mar 1;23(5):1279-84. doi: 10.1016/j.bmcl.2013.01.008. , Epub 2013 Jan 11. PMID:23375226<ref>PMID:23375226</ref>
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*[[Dihydrofolate reductase|Dihydrofolate reductase]]
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<ref group="xtra">PMID:023375226</ref><references group="xtra"/><references/>
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</div>
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[[Category: Canga]]
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<div class="pdbe-citations 4h98" style="background-color:#fffaf0;"></div>
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[[Category: Dihydrofolate reductase]]
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[[Category: Anderson, A C.]]
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==See Also==
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[[Category: Paulsen, J L.]]
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*[[Dihydrofolate reductase 3D structures|Dihydrofolate reductase 3D structures]]
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[[Category: Antifungal agent]]
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== References ==
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[[Category: Candida glabrata]]
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<references/>
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[[Category: Drug design]]
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__TOC__
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[[Category: Enzyme inhibitor]]
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</StructureSection>
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[[Category: Fungal protein]]
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[[Category: Large Structures]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Anderson AC]]
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[[Category: Tetrahydrofolate dehydrogenase]]
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[[Category: Paulsen JL]]

Current revision

Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)

PDB ID 4h98

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