6y00

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'''Unreleased structure'''
 
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The entry 6y00 is ON HOLD until Paper Publication
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==crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide==
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<StructureSection load='6y00' size='340' side='right'caption='[[6y00]], [[Resolution|resolution]] 1.37&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[6y00]] 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=6Y00 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6Y00 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]] 1.37&#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=O5T:1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea'>O5T</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=6y00 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6y00 OCA], [https://pdbe.org/6y00 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6y00 RCSB], [https://www.ebi.ac.uk/pdbsum/6y00 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6y00 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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A drug design strategy of carbonic anhydrase inhibitors (CAIs) belonging to sulfonamides incorporating ureidoethylaminobenzyl tails is presented. A variety of substitution patterns on the ring and the tails, located on para- or meta- positions with respect to the sulfonamide warheads were incorporated in the new compounds. Inhibition of human carbonic anhydrases (hCA) isoforms I, II, IX and XII, involving various pathologies, was assessed with the new compounds. Selective inhibitory profile towards hCA II was observed, the most active compounds being low nM inhibitors (KIs of 2.8-9.2 nM, respectively). Extensive X-ray crystallographic analysis of several sulfonamides in an adduct with hCA I allowed an in-depth understanding of their binding mode and to lay a detailed structure-activity relationship.
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Authors: Zanotti, G., Majid, A., Bozdag, M., Angeli, A., Carta, F., Berto, P., Supuran, C.
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Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.,Ali M, Bozdag M, Farooq U, Angeli A, Carta F, Berto P, Zanotti G, Supuran CT Int J Mol Sci. 2020 Apr 7;21(7). pii: ijms21072560. doi: 10.3390/ijms21072560. PMID:32272689<ref>PMID:32272689</ref>
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Description: crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide
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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: Berto, P]]
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<div class="pdbe-citations 6y00" style="background-color:#fffaf0;"></div>
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[[Category: Bozdag, M]]
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[[Category: Angeli, A]]
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==See Also==
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[[Category: Majid, A]]
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*[[Carbonic anhydrase 3D structures|Carbonic anhydrase 3D structures]]
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[[Category: Supuran, C]]
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== References ==
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[[Category: Zanotti, G]]
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<references/>
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[[Category: Carta, F]]
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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: Berto P]]
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[[Category: Bozdag M]]
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[[Category: Carta F]]
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[[Category: Majid A]]
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[[Category: Supuran C]]
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[[Category: Zanotti G]]

Current revision

crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide

PDB ID 6y00

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