4h97

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{{STRUCTURE_4h97| PDB=4h97 | SCENE= }}
 
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===Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M)===
 
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{{ABSTRACT_PUBMED_23375226}}
 
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==About this Structure==
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==Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M)==
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[[4h97]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_11006_[[candida_stellatoidea]] Atcc 11006 [[candida stellatoidea]]]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4H97 OCA].
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<StructureSection load='4h97' size='340' side='right'caption='[[4h97]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4h97]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Candida_albicans Candida albicans]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4H97 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4H97 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]] 2.2&#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=53S:5-[(3R)-3-(5-METHOXY-4-METHYLBIPHENYL-3-YL)BUT-1-YN-1-YL]-6-METHYLPYRIMIDINE-2,4-DIAMINE'>53S</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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=4h97 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4h97 OCA], [https://pdbe.org/4h97 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4h97 RCSB], [https://www.ebi.ac.uk/pdbsum/4h97 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4h97 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/DYR_CANAX DYR_CANAX] Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
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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: Dihydrofolate reductase]]
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<div class="pdbe-citations 4h97" style="background-color:#fffaf0;"></div>
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[[Category: Anderson, A C.]]
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[[Category: Paulsen, J L.]]
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==See Also==
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[[Category: Antifungal agent]]
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*[[Dihydrofolate reductase 3D structures|Dihydrofolate reductase 3D structures]]
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[[Category: Candida albican]]
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== References ==
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[[Category: Drug design]]
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<references/>
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[[Category: Enzyme inhibitor]]
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__TOC__
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[[Category: Fungal protein]]
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</StructureSection>
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Candida albicans]]
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[[Category: Tetrahydrofolate dehydrogenase]]
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[[Category: Large Structures]]
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[[Category: Anderson AC]]
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[[Category: Paulsen JL]]

Current revision

Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M)

PDB ID 4h97

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