7o48
From Proteopedia
(Difference between revisions)
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==Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide== | ==Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide== | ||
| - | <StructureSection load='7o48' size='340' side='right'caption='[[7o48]]' scene=''> | + | <StructureSection load='7o48' size='340' side='right'caption='[[7o48]], [[Resolution|resolution]] 2.00Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7O48 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7O48 FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[7o48]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7O48 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7O48 FirstGlance]. <br> |
| - | </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=7o48 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7o48 OCA], [https://pdbe.org/7o48 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7o48 RCSB], [https://www.ebi.ac.uk/pdbsum/7o48 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7o48 ProSAT]</span></td></tr> | + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=TKE:1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea'>TKE</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr> |
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [https://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'>[https://proteopedia.org/fgij/fg.htm?mol=7o48 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7o48 OCA], [https://pdbe.org/7o48 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7o48 RCSB], [https://www.ebi.ac.uk/pdbsum/7o48 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7o48 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | == Function == | ||
| + | [[https://www.uniprot.org/uniprot/A0A3Q0KSG2_SCHMA A0A3Q0KSG2_SCHMA]] Reversible hydration of carbon dioxide.[RuleBase:RU367011] | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Tegumental carbonic anhydrase from the worm Schistosoma mansoni (SmCA) is considered a new anti-parasitic target because suppressing its expression interferes with schistosome metabolism and virulence. Here, we present the inhibition profiles of selenoureido compounds on recombinant SmCA and resolution of the first X-ray crystal structures of SmCA in adduct with a selection of such inhibitors. The key molecular features of such compounds in adduct with SmCA were obtained and compared to the human isoform hCA II, in order to understand the main structural factors responsible for enzymatic affinity and selectivity. Compounds that more specifically inhibited the schistosome versus human enzymes were identified. The results expand current knowledge in the field and pave the way for the development of more potent antiparasitic agents in the near future. | ||
| + | |||
| + | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.,Angeli A, Ferraroni M, Da'dara AA, Selleri S, Pinteala M, Carta F, Skelly PJ, Supuran CT J Med Chem. 2021 Jul 22;64(14):10418-10428. doi: 10.1021/acs.jmedchem.1c00840., Epub 2021 Jul 7. PMID:34232641<ref>PMID:34232641</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7o48" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Carbonate dehydratase]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: Angeli A]] | + | [[Category: Angeli, A]] |
| - | [[Category: Ferraroni M]] | + | [[Category: Ferraroni, M]] |
| + | [[Category: Carbonic anhydrase]] | ||
| + | [[Category: Lyase]] | ||
| + | [[Category: Schistosoma mansoni]] | ||
| + | [[Category: Sulfonamide]] | ||
Revision as of 13:05, 4 May 2022
Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide
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