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4gui

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==1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate==
==1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate==
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<StructureSection load='4gui' size='340' side='right' caption='[[4gui]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
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<StructureSection load='4gui' size='340' side='right'caption='[[4gui]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4gui]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Salty Salty]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GUI FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4gui]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Salmonella_enterica_subsp._enterica_serovar_Typhimurium_str._LT2 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4GUI FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</scene>, <scene name='pdbligand=QIC:(1S,3R,4S,5R)-1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC+ACID'>QIC</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]] 1.78&#8491;</td></tr>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4guf|4guf]], [[4gug|4gug]], [[4guh|4guh]], [[4guj|4guj]]</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=NI:NICKEL+(II)+ION'>NI</scene>, <scene name='pdbligand=QIC:(1S,3R,4S,5R)-1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC+ACID'>QIC</scene></td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">aroD, STM1358 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=99287 SALTY])</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=4gui FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4gui OCA], [https://pdbe.org/4gui PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4gui RCSB], [https://www.ebi.ac.uk/pdbsum/4gui PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4gui ProSAT]</span></td></tr>
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<tr><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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</table>
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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=4gui FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4gui OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4gui RCSB], [http://www.ebi.ac.uk/pdbsum/4gui PDBsum]</span></td></tr>
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== Function ==
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<table>
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[https://www.uniprot.org/uniprot/AROD_SALTY AROD_SALTY]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A component of the shikimate biosynthetic pathway, dehydroquinate dehydratase (DHQD) catalyzes the dehydration of 3-dehydroquniate (DHQ) to 3-dehydroshikimate. In the type I DHQD reaction mechanism a lysine forms a Schiff base intermediate with DHQ. The Schiff base acts as an electron sink to facilitate the catalytic dehydration. To address the mechanism of Schiff base formation, we determined structures of the Salmonella enterica wild-type DHQD in complex with the substrate analogue quinate and the product analogue shikimate. In addition, we determined the structure of the K170M mutant (Lys170 being the Schiff base forming residue) in complex with quinate. Combined with nuclear magnetic resonance and isothermal titration calorimetry data that revealed altered binding of the analogue to the K170M mutant, these structures suggest a model of Schiff base formation characterized by the dynamic interplay of opposing forces acting on either side of the substrate. On the side distant from the substrate 3-carbonyl group, closure of the enzyme's beta8-alpha8 loop is proposed to guide DHQ into the proximity of the Schiff base-forming Lys170. On the 3-carbonyl side of the substrate, Lys170 sterically alters the position of DHQ's reactive ketone, aligning it at an angle conducive for nucleophilic attack. This study of a type I DHQD reveals the interplay between the enzyme and substrate required for the correct orientation of a functional group constrained within a cyclic substrate.
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Crystal structures of type I dehydroquinate dehydratase in complex with quinate and shikimate suggest a novel mechanism of Schiff base formation.,Light SH, Antanasijevic A, Krishna SN, Caffrey M, Anderson WF, Lavie A Biochemistry. 2014 Feb 11;53(5):872-80. doi: 10.1021/bi4015506. Epub 2014 Jan 31. PMID:24437575<ref>PMID:24437575</ref>
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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==See Also==
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</div>
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*[[Dehydroquinase|Dehydroquinase]]
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== References ==
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*[[Dehydroquinase 3D structures|Dehydroquinase 3D structures]]
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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: Salty]]
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[[Category: Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]]
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[[Category: Anderson, W F.]]
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[[Category: Anderson WF]]
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[[Category: CSGID, Center for Structural Genomics of Infectious Diseases.]]
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[[Category: Duban M-E]]
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[[Category: Duban, M E.]]
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[[Category: Kwon K]]
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[[Category: Kwon, K.]]
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[[Category: Lavie A]]
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[[Category: Lavie, A.]]
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[[Category: Light SH]]
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[[Category: Light, S H.]]
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[[Category: Minasov G]]
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[[Category: Minasov, G.]]
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[[Category: Shuvalova L]]
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[[Category: Shuvalova, L.]]
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[[Category: Center for structural genomics of infectious disease]]
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[[Category: Csgid]]
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[[Category: Lyase]]
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[[Category: National institute of allergy and infectious disease]]
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[[Category: Niaid]]
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[[Category: Structural genomic]]
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[[Category: Tim barrel]]
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Current revision

1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate

PDB ID 4gui

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