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4ki7

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==Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]==
==Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]==
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<StructureSection load='4ki7' size='340' side='right' caption='[[4ki7]], [[Resolution|resolution]] 2.80&Aring;' scene=''>
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<StructureSection load='4ki7' size='340' side='right'caption='[[4ki7]], [[Resolution|resolution]] 2.80&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4ki7]] is a 24 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KI7 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KI7 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4ki7]] 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=4KI7 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4KI7 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=1R2:3-HYDROXY-5-(3-NITROPHENOXY)BENZOIC+ACID'>1R2</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]] 2.8&#8491;</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='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1R2:3-HYDROXY-5-(3-NITROPHENOXY)BENZOIC+ACID'>1R2</scene></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=4ki7 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ki7 OCA], [http://pdbe.org/4ki7 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ki7 RCSB], [http://www.ebi.ac.uk/pdbsum/4ki7 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ki7 ProSAT]</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=4ki7 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ki7 OCA], [https://pdbe.org/4ki7 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ki7 RCSB], [https://www.ebi.ac.uk/pdbsum/4ki7 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ki7 ProSAT]</span></td></tr>
</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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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 4ki7" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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*[[Dehydroquinase|Dehydroquinase]]
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*[[Dehydroquinase 3D structures|Dehydroquinase 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: 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: Dhqase]]
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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 dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]

PDB ID 4ki7

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