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3qly

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==Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)==
==Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)==
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<StructureSection load='3qly' size='340' side='right' caption='[[3qly]], [[Resolution|resolution]] 2.52&Aring;' scene=''>
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<StructureSection load='3qly' size='340' side='right'caption='[[3qly]], [[Resolution|resolution]] 2.52&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3qly]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_2001 Atcc 2001]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QLY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QLY FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3qly]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Candida_glabrata Candida glabrata]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QLY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QLY 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=55V:6-METHYL-5-[3-METHYL-3-(3,4,5-TRIMETHOXYPHENYL)BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE'>55V</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</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]] 2.519&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3eej|3eej]], [[3eek|3eek]], [[3eel|3eel]], [[3eem|3eem]], [[3cse|3cse]]</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=55V:6-METHYL-5-[3-METHYL-3-(3,4,5-TRIMETHOXYPHENYL)BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE'>55V</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CAGL0J03894g, DHFR ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5478 ATCC 2001])</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=3qly FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qly OCA], [https://pdbe.org/3qly PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qly RCSB], [https://www.ebi.ac.uk/pdbsum/3qly PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qly 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=3qly FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qly OCA], [http://pdbe.org/3qly PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qly RCSB], [http://www.ebi.ac.uk/pdbsum/3qly PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qly ProSAT]</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/Q6FPH0_CANGA Q6FPH0_CANGA]
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Candida albicans and Candida glabrata cause fungal bloodstream infections that are associated with significant mortality. As part of an effort to develop potent and selective antifolates that target dihydrofolate reductase (DHFR) from Candida species, we report three ternary crystal structures of Candida albicans DHFR (CaDHFR) bound to novel propargyl-linked analogs. Consistent with earlier modeling results, these structures show that hydrophobic pockets in the binding site may be exploited to increase ligand potency. The crystal structures also confirm that loop residues Thr 58- Phe 66, which flank the active site and influence ligand potency and selectivity, adopt multiple conformations. To aid the development of a dual Candida spp. inhibitor, three new crystal structures of C. glabrata DHFR (CgDHFR) bound to similar ligands as those bound in the ternary structures of CaDHFR are also reported here. Loop residues 58-66 in CgDHFR and human DHFR are 1 A and 3 A closer to the folate binding site, respectively, than loop residues in CaDHFR, suggesting that a properly size ligand could be a potent and selective dual inhibitor of CaDHFR and CgDHFR.
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Crystal structures of Candida albicans dihydrofolate reductase bound to propargyl-linked antifolates reveal the flexibility of active site loop residues critical for ligand potency and selectivity.,Paulsen JL, Bendel SD, Anderson AC Chem Biol Drug Des. 2011 Jul 5. doi: 10.1111/j.1747-0285.2011.01169.x. PMID:21726415<ref>PMID:21726415</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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<div class="pdbe-citations 3qly" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Atcc 2001]]
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[[Category: Large Structures]]
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[[Category: Anderson, A C]]
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[[Category: Anderson AC]]
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[[Category: Bendel, S D]]
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[[Category: Bendel SD]]
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[[Category: Paulsen, J L]]
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[[Category: Paulsen JL]]
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[[Category: Antifungal agent]]
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[[Category: Candida glabrata]]
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[[Category: Drug design]]
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[[Category: Enzyme inhibitor]]
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[[Category: Fungal protein]]
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[[Category: Model]]
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[[Category: Molecular structure]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Structure-activity relationship]]
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[[Category: Tetrahydrofolate dehydrogenase]]
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Current revision

Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)

PDB ID 3qly

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