3rux

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Current revision (09:45, 1 March 2024) (edit) (undo)
 
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<StructureSection load='3rux' size='340' side='right'caption='[[3rux]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
<StructureSection load='3rux' size='340' side='right'caption='[[3rux]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3rux]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus tuberculosis" (zopf 1883) klein 1884]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RUX FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3rux]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RUX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RUX 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=BS5:5-DEOXY-5-[({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}SULFAMOYL)AMINO]ADENOSINE'>BS5</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]] 1.7&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[2cgh|2cgh]], [[3l1a|3l1a]], [[3l2z|3l2z]]</div></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=BS5:5-DEOXY-5-[({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}SULFAMOYL)AMINO]ADENOSINE'>BS5</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">birA, MT3379, Rv3279c ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</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/Biotin--[acetyl-CoA-carboxylase]_ligase Biotin--[acetyl-CoA-carboxylase] ligase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=6.3.4.15 6.3.4.15] </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=3rux FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3rux OCA], [https://pdbe.org/3rux PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3rux RCSB], [https://www.ebi.ac.uk/pdbsum/3rux PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3rux 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=3rux FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3rux OCA], [https://pdbe.org/3rux PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3rux RCSB], [https://www.ebi.ac.uk/pdbsum/3rux PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3rux 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/P96884_MYCTO P96884_MYCTO]
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The mycobacterial biotin protein ligase (MtBPL) globally regulates lipid metabolism in Mtb through the posttranslational biotinylation of acyl coenzyme A carboxylases involved in lipid biosynthesis that catalyze the first step in fatty acid biosynthesis and pyruvate coenzyme A carboxylase, a gluconeogenic enzyme vital for lipid catabolism. Here we describe the design, development, and evaluation of a rationally designed bisubstrate inhibitor of MtBPL. This inhibitor displays potent subnanomolar enzyme inhibition and antitubercular activity against multidrug resistant and extensively drug resistant Mtb strains. We show that the inhibitor decreases in vivo protein biotinylation of key enzymes involved in fatty acid biosynthesis and that the antibacterial activity is MtBPL dependent. Additionally, the gene encoding BPL was found to be essential in M. smegmatis. Finally, the X-ray cocrystal structure of inhibitor bound MtBPL was solved providing detailed insight for further structure-activity analysis. Collectively, these data suggest that MtBPL is a promising target for further antitubercular therapeutic development.
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Bisubstrate Adenylation Inhibitors of Biotin Protein Ligase from Mycobacterium tuberculosis.,Duckworth BP, Geders TW, Tiwari D, Boshoff HI, Sibbald PA, Barry CE 3rd, Schnappinger D, Finzel BC, Aldrich CC Chem Biol. 2011 Nov 23;18(11):1432-41. PMID:22118677<ref>PMID:22118677</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 3rux" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Biotin Protein Ligase 3D structures|Biotin Protein Ligase 3D structures]]
*[[Biotin Protein Ligase 3D structures|Biotin Protein Ligase 3D structures]]
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== References ==
 
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<references/>
 
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Finzel, B C]]
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[[Category: Mycobacterium tuberculosis]]
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[[Category: Geders, T W]]
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[[Category: Finzel BC]]
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[[Category: Biotin-protein ligase]]
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[[Category: Geders TW]]
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[[Category: Ligase-ligase inhibitor complex]]
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Current revision

Crystal structure of biotin-protein ligase BirA from Mycobacterium tuberculosis in complex with an acylsulfamide bisubstrate inhibitor

PDB ID 3rux

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Proteopedia Page Contributors and Editors (what is this?)

OCA

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