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4emv

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==Crystal structure of a topoisomerase ATP inhibitor==
==Crystal structure of a topoisomerase ATP inhibitor==
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<StructureSection load='4emv' size='340' side='right' caption='[[4emv]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
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<StructureSection load='4emv' size='340' side='right'caption='[[4emv]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4emv]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Streptococcus_pneumoniae_ga47373 Streptococcus pneumoniae ga47373]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EMV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EMV FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4emv]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Streptococcus_pneumoniae_GA47373 Streptococcus pneumoniae GA47373]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EMV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EMV FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0R9:5-{2-(ETHYLCARBAMOYL)-4-[3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1H-PYRROLO[2,3-B]PYRIDIN-5-YL}PYRIDINE-3-CARBOXYLIC+ACID'>0R9</scene><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]] 1.7&#8491;</td></tr>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4em7|4em7]]</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=0R9:5-{2-(ETHYLCARBAMOYL)-4-[3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1H-PYRROLO[2,3-B]PYRIDIN-5-YL}PYRIDINE-3-CARBOXYLIC+ACID'>0R9</scene></td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ParE, SPAR94_0831 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=760835 Streptococcus pneumoniae GA47373])</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=4emv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4emv OCA], [https://pdbe.org/4emv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4emv RCSB], [https://www.ebi.ac.uk/pdbsum/4emv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4emv ProSAT]</span></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4emv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4emv OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4emv RCSB], [http://www.ebi.ac.uk/pdbsum/4emv PDBsum]</span></td></tr>
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</table>
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<table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We present the discovery and optimization of a novel series of bacterial topoisomerase inhibitors. Starting from a virtual screening hit, activity was optimized through a combination of structure-based design and physical property optimization. Synthesis of fewer than a dozen compounds was required to achieve inhibition of the growth of methicillin-resistant Staphyloccus aureus (MRSA) at compound concentrations of 1.56muM. These compounds simultaneously inhibit DNA gyrase and Topoisomerase IV at similar nanomolar concentrations, reducing the likelihood of the spontaneous occurrence of target-based mutations resulting in antibiotic resistance, an increasing threat in the treatment of serious infections.
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Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.,Manchester JI, Dussault DD, Rose JA, Boriack-Sjodin PA, Uria-Nickelsen M, Ioannidis G, Bist S, Fleming P, Hull KG Bioorg Med Chem Lett. 2012 Aug 1;22(15):5150-6. Epub 2012 Jun 19. PMID:22814212<ref>PMID:22814212</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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==See Also==
==See Also==
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*[[Topoisomerase|Topoisomerase]]
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*[[Topoisomerase 3D structures|Topoisomerase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Streptococcus pneumoniae ga47373]]
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[[Category: Large Structures]]
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[[Category: Boriack-Sjodin, P A.]]
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[[Category: Streptococcus pneumoniae GA47373]]
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[[Category: Hull, K.]]
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[[Category: Boriack-Sjodin PA]]
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[[Category: Manchester, J.]]
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[[Category: Hull K]]
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[[Category: Antimicrobial]]
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[[Category: Manchester J]]
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[[Category: Atp binding]]
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[[Category: Isomerase-isomerase inhibitor complex]]
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[[Category: Protein-inhibitor complex]]
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[[Category: Structure-based drug design]]
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[[Category: Virtual screen]]
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Current revision

Crystal structure of a topoisomerase ATP inhibitor

PDB ID 4emv

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