9h81

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Current revision (10:25, 3 September 2025) (edit) (undo)
 
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'''Unreleased structure'''
 
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The entry 9h81 is ON HOLD until Paper Publication
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==human carbonic anhydrase I in complex with Sonepiprazole==
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<StructureSection load='9h81' size='340' side='right'caption='[[9h81]], [[Resolution|resolution]] 2.35&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[9h81]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9H81 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9H81 FirstGlance]. <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]] 2.35&#8491;</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=A1IS9:4-[4-[2-[(1~{S})-3,4-dihydro-1~{H}-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide'>A1IS9</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=9h81 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9h81 OCA], [https://pdbe.org/9h81 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9h81 RCSB], [https://www.ebi.ac.uk/pdbsum/9h81 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9h81 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/CAH1_HUMAN CAH1_HUMAN] Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.<ref>PMID:10550681</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In this study, we provide the first evidence that sonepiprazole, a dopamine D(4) receptor antagonist, acts as a potent inhibitor of human carbonic anhydrases (hCAs). Sonepiprazole exhibited significant inhibitory activity across the panel of catalytically active hCAs, with the exception of hCA IV, and hCA III. The most potent inhibition was observed against the brain-associated isoform hCA VII, with a K (I) of 2.9 nM. Insights from X-ray crystallographic structures of the complexes with hCA I, hCA II, and hCA XII revealed that the sulfonamide group of sonepiprazole coordinates the zinc ion in the active site, a typical interaction for this class of inhibitors. Despite the presence of isoform-specific residues at the rim of the active site pocket, these variations seem not to significantly impact the compound overall inhibition potency. These findings highlight a dual functionality of sonepiprazole as both a D(4) receptor antagonist and a carbonic anhydrase inhibitor.
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Authors: Angeli, A., Ferraroni, M.
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Structural Studies of the Dopamine D(4) Receptor Antagonist Sonepiprazole as an Inhibitor of Human Carbonic Anhydrases.,Angeli A, Ferraroni M, Capasso C, Supuran CT ACS Med Chem Lett. 2025 Feb 10;16(3):483-486. doi: , 10.1021/acsmedchemlett.5c00034. eCollection 2025 Mar 13. PMID:40104783<ref>PMID:40104783</ref>
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Description: human carbonic anhydrase I in complex with Sonepiprazole
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Angeli, A]]
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<div class="pdbe-citations 9h81" style="background-color:#fffaf0;"></div>
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[[Category: Ferraroni, M]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Angeli A]]
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[[Category: Ferraroni M]]

Current revision

human carbonic anhydrase I in complex with Sonepiprazole

PDB ID 9h81

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