4qiz: Difference between revisions

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-'''Unreleased structure'''
+==Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor==
+<StructureSection load='4qiz' size='340' side='right' caption='[[4qiz]], [[Resolution|resolution]] 1.55&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[4qiz]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QIZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4QIZ FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=WWX:2,3,6-TRIFLUORO-5-{[(1R,2S)-2-HYDROXY-1,2-DIPHENYLETHYL]AMINO}-4-[(2-HYDROXYETHYL)SULFONYL]BENZENESULFONAMIDE'>WWX</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4qiy|4qiy]], [[4qj0|4qj0]], [[4qjm|4qjm]], [[4qjo|4qjo]], [[4qjp|4qjp]], [[4qjw|4qjw]], [[4qjx|4qjx]], [[4qtl|4qtl]]</td></tr>
+<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </span></td></tr>
+<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=4qiz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qiz OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4qiz RCSB], [http://www.ebi.ac.uk/pdbsum/4qiz PDBsum]</span></td></tr>
+</table>
+== Function ==
+[[http://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN]] Reversible hydration of carbon dioxide.
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Substituted tri- and tetrafluorobenzenesulfonamides were designed, synthesized, and evaluated as high-affinity and isoform-selective carbonic anhydrase (CA) inhibitors. Their binding affinities for recombinant human CA I, II, VA, VI, VII, XII, and XIII catalytic domains were determined by fluorescent thermal shift assay, isothermal titration calorimetry, and a stopped-flow CO2 hydration assay. Variation of the substituents at the 2-, 3-, and 4-positions yielded compounds with a broad range of binding affinities and isoform selectivities. Several 2,4-substituted-3,5,6-trifluorobenzenesulfonamides were effective CA XIII inhibitors with high selectivity over off-target CA I and CA II. 3,4-Disubstituted-2,5,6-trifluorobenzenesulfonamides bound CAs with higher affinity than 2,4-disubstituted-3,5,6-trifluorobenzenesulfonamides. Many such fluorinated benzenesulfonamides were found to be nanomolar inhibitors of CA II, CA VII, tumor-associated CA IX and CA XII, and CA XIII. X-ray crystal structures of inhibitors bound in the active sites of several CA isoforms provide structure-activity relationship information for inhibitor binding affinities and selectivity.
-The entry 4qiz is ON HOLD  until Paper Publication
+Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases.,Dudutiene V, Zubriene A, Smirnov A, Timm DD, Smirnoviene J, Kazokaite J, Michailoviene V, Zaksauskas A, Manakova E, Grazulis S, Matulis D ChemMedChem. 2015 Apr;10(4):662-87. doi: 10.1002/cmdc.201402490. Epub 2015 Mar, 10. PMID:25758852<ref>PMID:25758852</ref>
-Authors: Manakova, E., Smirnov, A., Grazulis, S.
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor
+== References ==
-[[Category: Unreleased Structures]]
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Carbonate dehydratase]]
+[[Category: Grazulis, S]]
 [[Category: Manakova, E]]
-[[Category: Grazulis, S]]
 [[Category: Smirnov, A]]
+[[Category: Benzenesulfonamide]]
+[[Category: Carbonic anhydrase]]
+[[Category: Drug design]]
+[[Category: Lyase-lyase inhibitor complex]]
+[[Category: Metal-binding]]