2c4w

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[[Image:2c4w.gif|left|200px]]
 
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{{Structure
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==Type II Dehydroquinase from H. pylori in complex with AH9095==
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|PDB= 2c4w |SIZE=350|CAPTION= <scene name='initialview01'>2c4w</scene>, resolution 1.55&Aring;
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<StructureSection load='2c4w' size='340' side='right'caption='[[2c4w]], [[Resolution|resolution]] 1.55&Aring;' scene=''>
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|SITE= <scene name='pdbsite=AC1:Imd+Binding+Site+For+Chain+A'>AC1</scene>
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=GAJ:N-TETRAZOL-5-YL+9-OXO-9H-XANTHENE-2+SULPHONAMIDE'>GAJ</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IMD:IMIDAZOLE'>IMD</scene>
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<table><tr><td colspan='2'>[[2c4w]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Helicobacter_pylori Helicobacter pylori]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2C4W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2C4W FirstGlance]. <br>
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|ACTIVITY= <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>
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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]] 1.55&#8491;</td></tr>
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|GENE=
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GAJ:N-TETRAZOL-5-YL+9-OXO-9H-XANTHENE-2+SULPHONAMIDE'>GAJ</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IMD:IMIDAZOLE'>IMD</scene></td></tr>
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|DOMAIN=
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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=2c4w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2c4w OCA], [https://pdbe.org/2c4w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2c4w RCSB], [https://www.ebi.ac.uk/pdbsum/2c4w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2c4w ProSAT]</span></td></tr>
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|RELATEDENTRY=
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</table>
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2c4w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2c4w OCA], [http://www.ebi.ac.uk/pdbsum/2c4w PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2c4w RCSB]</span>
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== Function ==
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}}
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[https://www.uniprot.org/uniprot/AROQ_HELPY AROQ_HELPY] Catalyzes a trans-dehydration via an enolate intermediate (By similarity).[HAMAP-Rule:MF_00169]
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/c4/2c4w_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2c4w ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The crystal structures of the type II dehydroquinase (DHQase) from Helicobacter pylori in complex with three competitive inhibitors have been determined. The inhibitors are the substrate analogue 2,3-anhydroquinate (FA1), citrate, and an oxoxanthene sulfonamide derivative (AH9095). Despite the very different chemical nature of the inhibitors, in each case the primary point of interaction with the enzyme is via the residues that bind the C1 functionalities of the substrate, 3-dehydroquinate, i.e., N76, H102, I103, and H104. The DHQase/AH9095 complex crystal structure shows that sulfonamides can form a scaffold for nonsubstrate-like inhibitors and identifies a large conserved hydrophobic patch at the entrance to the active site as a locus that can be exploited in the development of new ligands.
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'''TYPE II DEHYDROQUINASE FROM H. PYLORI IN COMPLEX WITH AH9095'''
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Crystal structures of Helicobacter pylori type II dehydroquinase inhibitor complexes: new directions for inhibitor design.,Robinson DA, Stewart KA, Price NC, Chalk PA, Coggins JR, Lapthorn AJ J Med Chem. 2006 Feb 23;49(4):1282-90. PMID:16480265<ref>PMID:16480265</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 2c4w" style="background-color:#fffaf0;"></div>
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==Overview==
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==See Also==
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The crystal structures of the type II dehydroquinase (DHQase) from Helicobacter pylori in complex with three competitive inhibitors have been determined. The inhibitors are the substrate analogue 2,3-anhydroquinate (FA1), citrate, and an oxoxanthene sulfonamide derivative (AH9095). Despite the very different chemical nature of the inhibitors, in each case the primary point of interaction with the enzyme is via the residues that bind the C1 functionalities of the substrate, 3-dehydroquinate, i.e., N76, H102, I103, and H104. The DHQase/AH9095 complex crystal structure shows that sulfonamides can form a scaffold for nonsubstrate-like inhibitors and identifies a large conserved hydrophobic patch at the entrance to the active site as a locus that can be exploited in the development of new ligands.
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*[[Dehydroquinase 3D structures|Dehydroquinase 3D structures]]
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== References ==
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==About this Structure==
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<references/>
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2C4W is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Helicobacter_pylori Helicobacter pylori]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2C4W OCA].
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__TOC__
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</StructureSection>
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==Reference==
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Crystal structures of Helicobacter pylori type II dehydroquinase inhibitor complexes: new directions for inhibitor design., Robinson DA, Stewart KA, Price NC, Chalk PA, Coggins JR, Lapthorn AJ, J Med Chem. 2006 Feb 23;49(4):1282-90. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16480265 16480265]
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[[Category: 3-dehydroquinate dehydratase]]
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[[Category: Helicobacter pylori]]
[[Category: Helicobacter pylori]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Lapthorn, A J.]]
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[[Category: Lapthorn AJ]]
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[[Category: Robinson, D A.]]
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[[Category: Robinson DA]]
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[[Category: 3-dehydroquinase]]
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[[Category: aromatic amino acid biosynthesis]]
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[[Category: dehydroquinate]]
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[[Category: lyase]]
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[[Category: shikimate pathway]]
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[[Category: sulphonamide]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 02:16:23 2008''
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Current revision

Type II Dehydroquinase from H. pylori in complex with AH9095

PDB ID 2c4w

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