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4ggl

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==Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity==
==Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity==
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<StructureSection load='4ggl' size='340' side='right' caption='[[4ggl]], [[Resolution|resolution]] 1.69&Aring;' scene=''>
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<StructureSection load='4ggl' size='340' side='right'caption='[[4ggl]], [[Resolution|resolution]] 1.69&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4ggl]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Enterococcus_faecalis_v583 Enterococcus faecalis v583]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GGL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GGL FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4ggl]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterococcus_faecalis_V583 Enterococcus faecalis V583]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GGL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4GGL 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=CJC:7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)PYRIDO[2,3-B]PYRAZIN-2(1H)-ONE'>CJC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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]] 1.69&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4gee|4gee]], [[4gfn|4gfn]], [[4hxw|4hxw]], [[4hxz|4hxz]], [[4hy1|4hy1]], [[4hym|4hym]], [[4hyp|4hyp]], [[4hz0|4hz0]], [[4hz5|4hz5]]</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=CJC:7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)PYRIDO[2,3-B]PYRAZIN-2(1H)-ONE'>CJC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">EF_0005, gyrB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=226185 Enterococcus faecalis V583])</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=4ggl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ggl OCA], [https://pdbe.org/4ggl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ggl RCSB], [https://www.ebi.ac.uk/pdbsum/4ggl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ggl ProSAT]</span></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </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=4ggl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ggl OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ggl RCSB], [http://www.ebi.ac.uk/pdbsum/4ggl PDBsum]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/Q839Z1_ENTFA Q839Z1_ENTFA]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings (By similarity).[HAMAP-Rule:MF_01898]
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[https://www.uniprot.org/uniprot/GYRB_ENTFA GYRB_ENTFA]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The bacterial topoisomerases DNA gyrase (GyrB) and topoisomerase IV (ParE) are essential enzymes that control the topological state of DNA during replication. The high degree of conservation in the ATP-binding pockets of these enzymes make them appealing targets for broad-spectrum inhibitor development. A pyrrolopyrimidine scaffold was identified from a pharmacophore-based fragment screen with optimization potential. Structural characterization of inhibitor complexes conducted using selected GyrB/ParE orthologs aided in the identification of important steric, dynamic and compositional differences in the ATP-binding pockets of the targets, enabling the design of highly potent pyrrolopyrimidine inhibitors with broad enzymatic spectrum and dual targeting activity.
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Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.,Tari LW, Trzoss M, Bensen DC, Li X, Chen Z, Lam T, Zhang J, Creighton CJ, Cunningham ML, Kwan B, Stidham M, Shaw KJ, Lightstone FC, Wong SE, Nguyen TB, Nix J, Finn J Bioorg Med Chem Lett. 2012 Dec 5. pii: S0960-894X(12)01475-8. doi:, 10.1016/j.bmcl.2012.11.032. PMID:23352267<ref>PMID:23352267</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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*[[Gyrase|Gyrase]]
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*[[Gyrase 3D Structures|Gyrase 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: Enterococcus faecalis v583]]
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[[Category: Enterococcus faecalis V583]]
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[[Category: Bensen, D C]]
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[[Category: Large Structures]]
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[[Category: Creighton, C J]]
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[[Category: Bensen DC]]
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[[Category: Tari, L W]]
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[[Category: Creighton CJ]]
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[[Category: Atp-binding]]
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[[Category: Tari LW]]
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[[Category: Atp-binding domain]]
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[[Category: Dna gyrase negatively supercoils closed circular double-stranded dna in an atp-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded dna ring]]
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[[Category: Isomerase-isomerase inhibitor complex]]
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[[Category: Nucleotide-binding]]
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[[Category: Topoisomerase]]
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Current revision

Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity

PDB ID 4ggl

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