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==Crystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide== | ==Crystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide== | ||
<StructureSection load='7oa1' size='340' side='right'caption='[[7oa1]]' scene=''> | <StructureSection load='7oa1' size='340' side='right'caption='[[7oa1]], [[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=7OA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OA1 FirstGlance]. <br> | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7OA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OA1 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=7oa1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7oa1 OCA], [https://pdbe.org/7oa1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7oa1 RCSB], [https://www.ebi.ac.uk/pdbsum/7oa1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7oa1 ProSAT]</span></td></tr> | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2Å</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=TKQ:1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea'>TKQ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=7oa1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7oa1 OCA], [https://pdbe.org/7oa1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7oa1 RCSB], [https://www.ebi.ac.uk/pdbsum/7oa1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7oa1 ProSAT]</span></td></tr> | |||
</table> | </table> | ||
<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 7oa1" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Carbonic anhydrase 3D structures|Carbonic anhydrase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
Latest revision as of 12:02, 17 October 2024
Crystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamideCrystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide
Structural highlights
Publication Abstract from PubMedTegumental 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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