3n87

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<StructureSection load='3n87' size='340' side='right'caption='[[3n87]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
<StructureSection load='3n87' size='340' side='right'caption='[[3n87]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3n87]] is a 24 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=3N87 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3N87 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3n87]] 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=3N87 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3N87 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=N87:(1R,4R,5R)-1,4,5-TRIHYDROXY-3-[3-(PHENYLCARBONYL)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC+ACID'>N87</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]] 2.4&#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;'>[[3n76|3n76]], [[3n7a|3n7a]], [[3n86|3n86]], [[3n8n|3n8n]]</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=N87:(1R,4R,5R)-1,4,5-TRIHYDROXY-3-[3-(PHENYLCARBONYL)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC+ACID'>N87</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 ([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/3-dehydroquinate_dehydratase 3-dehydroquinate dehydratase], with EC number [https://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'>[https://proteopedia.org/fgij/fg.htm?mol=3n87 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3n87 OCA], [https://pdbe.org/3n87 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3n87 RCSB], [https://www.ebi.ac.uk/pdbsum/3n87 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3n87 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=3n87 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3n87 OCA], [https://pdbe.org/3n87 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3n87 RCSB], [https://www.ebi.ac.uk/pdbsum/3n87 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3n87 ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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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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[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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The shikimate pathway is essential in Mycobacterium tuberculosis and its absence in humans makes the enzymes of this pathway potential drug targets. In this report, we provide structural insights into ligand and inhibitor binding to 3-dehydroquinate dehydratase (dehydroquinase) from Mycobacterium tuberculosis (MtDHQase), the third enzyme of the shikimate pathway. The enzyme has been crystallized in complex with its reaction product, 3-dehydroshikimate, and with six different competitive inhibitors. The inhibitor 2,3-anhydroquinate mimics the flattened enol/enolate reaction intermediate and serves as an anchor molecule for four of the inhibitors investigated. MtDHQase also forms a complex with citrazinic acid, a planar analog of the reaction product. The structure of MtDHQase in complex with a 2,3-anhydroquinate moiety attached to a biaryl group shows that this group extends to an active site subpocket inducing significant structural re-arrangement. The flexible extensions of inhibitors designed to form pi-stacking interactions with the catalytic Tyr24 residue have been investigated. The high resolution crystal structures of the MtDHQase complexes provide structural evidence for the role of the loop residues 19-24 in MtDHQase ligand binding and catalytic mechanism and provide rationale for the design and efficacy of inhibitors.
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Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.,Dias MV, Snee WC, Bromfield KM, Payne R, Palaninathan SK, Ciulli A, Howard NI, Abell C, Sacchettini JC, Blundell TL Biochem J. 2011 Mar 17. PMID:21410435<ref>PMID:21410435</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 3n87" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Dehydroquinase 3D structures|Dehydroquinase 3D structures]]
*[[Dehydroquinase 3D structures|Dehydroquinase 3D structures]]
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== References ==
 
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<references/>
 
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: 3-dehydroquinate dehydratase]]
 
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Abell, C]]
 
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[[Category: Blundell, T L]]
 
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[[Category: Bromfield, K M]]
 
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[[Category: Ciulli, A]]
 
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[[Category: Dias, M V.B]]
 
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[[Category: Howard, N I]]
 
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[[Category: Palaninathan, S K]]
 
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[[Category: Payne, R]]
 
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[[Category: Sacchettini, J C]]
 
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[[Category: Snee, W C]]
 
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[[Category: Arod]]
 
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[[Category: Dehydroquinate dehydratase]]
 
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[[Category: Drug discovery]]
 
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[[Category: Lyase]]
 
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[[Category: Lyase-lyase inhibitor complex]]
 
[[Category: Mycobacterium tuberculosis]]
[[Category: Mycobacterium tuberculosis]]
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[[Category: Shikimate pathway]]
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[[Category: Abell C]]
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[[Category: Blundell TL]]
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[[Category: Bromfield KM]]
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[[Category: Ciulli A]]
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[[Category: Dias MVB]]
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[[Category: Howard NI]]
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[[Category: Palaninathan SK]]
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[[Category: Payne R]]
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[[Category: Sacchettini JC]]
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[[Category: Snee WC]]

Current revision

Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 3

PDB ID 3n87

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