3uic

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Current revision (13:59, 14 March 2024) (edit) (undo)
 
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<StructureSection load='3uic' size='340' side='right'caption='[[3uic]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
<StructureSection load='3uic' size='340' side='right'caption='[[3uic]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3uic]] is a 16 chain structure with sequence from [https://en.wikipedia.org/wiki/"francisella_tularensis_subsp._nearctica"_olsufjev_1970 "francisella tularensis subsp. nearctica" olsufjev 1970]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3UIC OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3UIC FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3uic]] is a 16 chain structure with sequence from [https://en.wikipedia.org/wiki/Francisella_tularensis_subsp._tularensis Francisella tularensis subsp. tularensis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3UIC OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3UIC FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=09T:1-(3,4-DICHLOROBENZYL)-5,6-DIMETHYL-1H-BENZIMIDAZOLE'>09T</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</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]] 2.5&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">fabI, fabI Coordinates 801554-802336, FTT_0782 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=119856 "Francisella tularensis subsp. nearctica" Olsufjev 1970])</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=09T:1-(3,4-DICHLOROBENZYL)-5,6-DIMETHYL-1H-BENZIMIDAZOLE'>09T</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </span></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=3uic FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3uic OCA], [https://pdbe.org/3uic PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3uic RCSB], [https://www.ebi.ac.uk/pdbsum/3uic PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3uic ProSAT]</span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3uic FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3uic OCA], [https://pdbe.org/3uic PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3uic RCSB], [https://www.ebi.ac.uk/pdbsum/3uic PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3uic ProSAT]</span></td></tr>
</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/Q5NGQ3_FRATT Q5NGQ3_FRATT]
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Because of structural and mechanistic differences between eukaryotic and prokaryotic fatty acid synthesis enzymes, the bacterial pathway, FAS-II, is an attractive target for the design of antimicrobial agents. We have previously reported the identification of a novel series of benzimidazole compounds with particularly good antibacterial effect against Francisella tularensis, a Category A biowarfare pathogen. Herein we report the crystal structure of the F. tularensis FabI enzyme in complex with our most active benzimidazole compound bound with NADH. The structure reveals that the benzimidazole compounds bind to the substrate site in a unique conformation that is distinct from the binding motif of other known FabI inhibitors. Detailed inhibition kinetics have confirmed that the compounds possess a novel inhibitory mechanism that is unique among known FabI inhibitors. These studies could have a strong impact on future antimicrobial design efforts and may reveal new avenues for the design of FAS-II active antibacterial compounds.
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Structural and enzymatic analyses reveal the binding mode of a novel series of Francisella tularensis enoyl reductase (FabI) inhibitors.,Mehboob S, Hevener KE, Truong K, Boci T, Santarsiero BD, Johnson ME J Med Chem. 2012 Jun 28;55(12):5933-41. Epub 2012 Jun 8. PMID:22642319<ref>PMID:22642319</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 3uic" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures|Enoyl-Acyl-Carrier Protein Reductase 3D structures]]
*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures|Enoyl-Acyl-Carrier Protein Reductase 3D structures]]
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== References ==
 
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<references/>
 
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Francisella tularensis subsp. nearctica olsufjev 1970]]
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[[Category: Francisella tularensis subsp. tularensis]]
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Johnson, M E]]
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[[Category: Johnson ME]]
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[[Category: Mehboob, S]]
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[[Category: Mehboob S]]
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[[Category: Santarsiero, B D]]
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[[Category: Santarsiero BD]]
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[[Category: Truong, K]]
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[[Category: Truong K]]
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[[Category: Enoyl reductase]]
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[[Category: Nadh binding]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Rossmann fold]]
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Current revision

Crystal Structure of FabI, an Enoyl Reductase from F. tularensis, in complex with a Novel and Potent Inhibitor

PDB ID 3uic

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OCA

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