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4kiw

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==Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]==
==Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]==
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<StructureSection load='4kiw' size='340' side='right' caption='[[4kiw]], [[Resolution|resolution]] 2.57&Aring;' scene=''>
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<StructureSection load='4kiw' size='340' side='right'caption='[[4kiw]], [[Resolution|resolution]] 2.57&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4kiw]] is a 24 chain structure with sequence from [http://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=4KIW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KIW FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4kiw]] is a 24 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=4KIW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4KIW 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=KIW:5-[(3-NITROBENZYL)AMINO]BENZENE-1,3-DICARBOXYLIC+ACID'>KIW</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]] 2.57&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4ki7|4ki7]], [[4kij|4kij]], [[4kim|4kim]], [[4kiu|4kiu]], [[4kl9|4kl9]], [[4klx|4klx]], [[4km0|4km0]], [[4km2|4km2]]</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=KIW:5-[(3-NITROBENZYL)AMINO]BENZENE-1,3-DICARBOXYLIC+ACID'>KIW</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">aroD, aroQ, MT2612, MTCY159.19, Rv2537c ([http://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='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4kiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kiw OCA], [https://pdbe.org/4kiw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4kiw RCSB], [https://www.ebi.ac.uk/pdbsum/4kiw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4kiw 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/3-dehydroquinate_dehydratase 3-dehydroquinate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.10 4.2.1.10] </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=4kiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kiw OCA], [http://pdbe.org/4kiw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4kiw RCSB], [http://www.ebi.ac.uk/pdbsum/4kiw PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4kiw ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/AROQ_MYCTU AROQ_MYCTU]] Catalyzes a trans-dehydration via an enolate intermediate (By similarity).[HAMAP-Rule:MF_00169]
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[https://www.uniprot.org/uniprot/AROQ_MYCTU AROQ_MYCTU] Catalyzes a trans-dehydration via an enolate intermediate (By similarity).[HAMAP-Rule:MF_00169]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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3-Dehydroquinase, the third enzyme in the shikimate pathway, is a potential target for drugs against tuberculosis. Whilst a number of potent inhibitors of the Mycobacterium tuberculosis enzyme based on a 3-dehydroquinate core have been identified, they generally show little or no in vivo activity, and were synthetically complex to prepare. This report describes studies to develop tractable and drug-like aromatic analogues of the most potent inhibitors. A range of carbon-carbon linked biaryl analogues were prepared to investigate the effect of hydrogen bond acceptor and donor patterns on inhibition. These exhibited inhibitory activity in the high-micromolar range. The addition of flexible linkers in the compounds led to the identification of more potent 3-nitrobenzylgallate- and 5-aminoisophthalate-based analogues.
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Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.,Howard NI, Dias MV, Peyrot F, Chen L, Schmidt MF, Blundell TL, Abell C ChemMedChem. 2015 Jan;10(1):116-33. doi: 10.1002/cmdc.201402298. Epub 2014 Sep, 18. PMID:25234229<ref>PMID:25234229</ref>
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==See Also==
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*[[Dehydroquinase 3D structures|Dehydroquinase 3D structures]]
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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 4kiw" 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: 3-dehydroquinate dehydratase]]
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[[Category: Large Structures]]
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[[Category: Abell, C]]
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[[Category: Mycobacterium tuberculosis]]
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[[Category: Blundell, T L]]
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[[Category: Abell C]]
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[[Category: Dias, M V.B]]
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[[Category: Blundell TL]]
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[[Category: Howard, N G]]
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[[Category: Dias MVB]]
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[[Category: Dehydratase]]
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[[Category: Howard NG]]
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[[Category: Lyase-lyase inhibitor complex]]
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Current revision

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]

PDB ID 4kiw

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