{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T14:44:16Z","timestamp":1785422656376,"version":"3.56.0"},"reference-count":42,"publisher":"International Union of Crystallography (IUCr)","issue":"4","license":[{"start":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T00:00:00Z","timestamp":1773619200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T00:00:00Z","timestamp":1773619200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr F Struct Biol Commun","Acta Crystallogr F","Acta Crystallogr F Struct Biol Cryst Commun","Acta Cryst F","Acta Cryst F Struct Biol Commun","Acta Cryst Sect F","Acta Cryst Sect F Struct Biol Commun","Acta Crystallogr Sect F","Acta Crystallogr Sect F Struct Biol Commun","Acta Crystallogr Sect F Struct Biol Cryst Commun"],"accepted":{"date-parts":[[2026,2,25]]},"published-print":{"date-parts":[[2026,4,1]]},"abstract":"<jats:p>\n                    Carbonic anhydrase II (CA2) is a zinc metalloenzyme that catalyzes the reversible hydration of CO\n                    <jats:sub>2<\/jats:sub>\n                    and is widely used as a model for structure-guided inhibitor development. Previously reported crystal structures of human CA II (\u03b1-hCA2) in complex with the picomolar sulfonamide inhibitors 8V5 and 8V8 (PDB entries 5nee and 5nea) did not allow the complete ligand geometry of 8V5 to be resolved. To clarify the structural basis of binding, we determined high-resolution (1.5\u20131.7\u2005\u00c5) crystal structures of bovine CA II (\u03b1-bCA2) in complex with both inhibitors. \u03b1-bCA2 was selected as a crystallographically robust homolog, and structural alignment with \u03b1-hCA2 showed an r.m.s.d. of &lt;0.44\u2005\u00c5 across C\n                    <jats:sup>\u03b1<\/jats:sup>\n                    atoms, confirming a near-identical active-site architecture. The \u03b1-bCA2\u20138V8 complex reproduced the canonical sulfonamide\u2013zinc coordination pattern. In contrast, the \u03b1-bCA2\u20138V5 structure revealed continuous electron density for the entire ligand, including the morpholine group, which was not observed previously. Re-refinement of the \u03b1-hCA2\u20138V5 model based on these data resulted in an improved fit to density, indicating that the absence of the morpholine density in the original model is consistent with partial ligand modification or variability in the ligand state during crystallization. These results demonstrate that cross-isoform structural comparison can resolve ambiguities in ligand modeling and provide a reliable framework for the rational design of selective CA2 inhibitors.\n                  <\/jats:p>","DOI":"10.1107\/s2053230x26002128","type":"journal-article","created":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T14:00:51Z","timestamp":1773151251000},"page":"125-135","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["X-ray analysis of complexes of carbonic anhydrase II with 1,3-oxazole-containing sulfonamide derivatives elucidates the structural basis for their exceptionally high inhibitory potency"],"prefix":"10.1107","volume":"82","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-6467-6321","authenticated-orcid":true,"given":"M. Y.","family":"Stoliarskaia","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/0489f0s93","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S. S.","family":"Borisevich","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/04w8z7f34","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Intellectual Cybernetic Systems"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"E. O.","family":"Myaskov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03e2ja558","id-type":"ROR","asserted-by":"publisher"}],"department":["Medicinal Chemistry Center"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A. A.","family":"Shetnev","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/04my10541","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M. K.","family":"Korsakov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02n3d5p55","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"O. S.","family":"Nikonov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/0489f0s93","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2026,3,16]]},"reference":[{"key":"ag5061_bb1","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1107\/S0907444912001308","volume":"68","author":"Afonine","year":"2012","journal-title":"Acta Cryst. D"},{"key":"ag5061_bb80","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1107\/S2059798323003595","volume":"79","author":"Agirre","year":"2023","journal-title":"Acta Cryst. D"},{"key":"ag5061_bb2","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1080\/14756366.2019.1664501","volume":"34","author":"Akocak","year":"2019","journal-title":"J. Enzyme Inhib. Med. Chem."},{"key":"ag5061_bb3","doi-asserted-by":"crossref","first-page":"1327","DOI":"10.1152\/physrev.00018.2021","volume":"102","author":"Aspatwar","year":"2022","journal-title":"Physiol. Rev."},{"key":"ag5061_bb4","doi-asserted-by":"crossref","first-page":"7422","DOI":"10.1021\/acs.jmedchem.0c00733","volume":"63","author":"Bonardi","year":"2020","journal-title":"J. Med. Chem."},{"key":"ag5061_bb5","unstructured":"Brunton, L. L., Hilal-Dandan, R. & Chabner, B. A. (2018). Goodman & Gilman's: The Pharmacological Basis of Therapeutics, 13th ed. New York: McGraw-Hill."},{"key":"ag5061_bb6","doi-asserted-by":"crossref","first-page":"1689","DOI":"10.1517\/14728222.2015.1067685","volume":"19","author":"Capasso","year":"2015","journal-title":"Expert Opin. Ther. Targets"},{"key":"ag5061_bb7","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1146\/annurev.biochem.68.1.33","volume":"68","author":"Christianson","year":"1999","journal-title":"Annu. Rev. Biochem."},{"key":"ag5061_bb8","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/j.cbpa.2009.02.021","volume":"13","author":"Damborsk\u00fd","year":"2009","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ag5061_bb9","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1107\/S2053230X14015507","volume":"70","author":"D'Arcy","year":"2014","journal-title":"Acta Cryst. F"},{"key":"ag5061_bb11","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1107\/S0907444910007493","volume":"66","author":"Emsley","year":"2010","journal-title":"Acta Cryst. D"},{"key":"ag5061_bb12","first-page":"72","volume":"14","author":"Erichev","year":"2015","journal-title":"National J. Glaucoma"},{"key":"ag5061_bb13","doi-asserted-by":"crossref","first-page":"274","DOI":"10.1002\/prot.340040406","volume":"4","author":"Eriksson","year":"1988","journal-title":"Proteins"},{"key":"ag5061_bb14","doi-asserted-by":"crossref","first-page":"4560","DOI":"10.1016\/j.bmc.2017.06.054","volume":"25","author":"Ferraroni","year":"2017","journal-title":"Bioorg. Med. Chem."},{"key":"ag5061_bb15","doi-asserted-by":"crossref","unstructured":"Frost, S. C. & McKenna, R. (2014). Carbonic Anhydrase: Mechanism, Regulation, Links to Disease, and Industrial Applications. Dordrecht: Springer.","DOI":"10.1007\/978-94-007-7359-2"},{"key":"ag5061_bb16","doi-asserted-by":"crossref","first-page":"640","DOI":"10.1136\/bjophthalmol-2020-317262","volume":"106","author":"Harasymowycz","year":"2022","journal-title":"Br. J. Ophthalmol."},{"key":"ag5061_bb17","doi-asserted-by":"crossref","first-page":"108","DOI":"10.2174\/1573399812666161214122351","volume":"14","author":"Ismail","year":"2018","journal-title":"Curr. Diab. Rev."},{"key":"ag5061_bb18","doi-asserted-by":"crossref","first-page":"120955","DOI":"10.1016\/j.ijpharm.2021.120955","volume":"606","author":"Jansook","year":"2021","journal-title":"Int. J. Pharm."},{"key":"ag5061_bb20","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1002\/pro.3280","volume":"27","author":"Jurrus","year":"2018","journal-title":"Protein Sci."},{"key":"ag5061_bb98","first-page":"51","volume":"2","author":"Kchlobystov","year":"2001","journal-title":"Russ. Med. J. Clin. Ophthalmol."},{"key":"ag5061_bb21","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1107\/S0909049509009911","volume":"16","author":"Kraft","year":"2009","journal-title":"J. Synchrotron Rad."},{"key":"ag5061_bb22","doi-asserted-by":"crossref","first-page":"2100188","DOI":"10.1002\/ardp.202100188","volume":"354","author":"Kuzu","year":"2021","journal-title":"Arch. Pharm."},{"key":"ag5061_bb23","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.ophtha.2015.09.005","volume":"123","author":"Li","year":"2016","journal-title":"Ophthalmology"},{"key":"ag5061_bb24","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1107\/S2059798316018210","volume":"73","author":"Liebschner","year":"2017","journal-title":"Acta Cryst. D"},{"key":"ag5061_bb25","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1038\/newbio235131a0","volume":"235","author":"Liljas","year":"1972","journal-title":"Nat. New Biol."},{"key":"ag5061_bb26","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1517\/13543776.2013.794788","volume":"23","author":"Masini","year":"2013","journal-title":"Expert Opin. Ther. Pat."},{"key":"ag5061_bb27","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1107\/S0021889807021206","volume":"40","author":"McCoy","year":"2007","journal-title":"J. Appl. Cryst."},{"key":"ag5061_bb28","doi-asserted-by":"crossref","first-page":"1019","DOI":"10.1021\/ja01862a010","volume":"62","author":"Mills","year":"1940","journal-title":"J. Am. Chem. Soc."},{"key":"ag5061_bb29","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1140\/epjp\/i2015-15141-2","volume":"130","author":"Mueller","year":"2015","journal-title":"Eur. Phys. J. Plus"},{"key":"ag5061_bb30","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1107\/S0907444911001314","volume":"67","author":"Murshudov","year":"2011","journal-title":"Acta Cryst. D"},{"key":"ag5061_bb99","first-page":"709","volume":"32","author":"Rahman","year":"2019","journal-title":"Pak. J. Pharm. Sci."},{"key":"ag5061_bb33","doi-asserted-by":"crossref","unstructured":"Scozzafava, A. & Supuran, C. T. (2013). Carbonic Anhydrase: Mechanism, Regulation, Links to Disease, and Industrial Applications, edited by S. C. Frost & R. McKenna, pp. 349-359. Dordrecht: Springer.","DOI":"10.1007\/978-94-007-7359-2_17"},{"key":"ag5061_bb34","doi-asserted-by":"crossref","first-page":"992","DOI":"10.1107\/S1744309109036665","volume":"65","author":"Sippel","year":"2009","journal-title":"Acta Cryst. F"},{"key":"ag5061_bb97","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1038\/nrd2467","volume":"7","author":"Supuran","year":"2008","journal-title":"Nat. Rev. Drug Discov."},{"key":"ag5061_bb35","doi-asserted-by":"crossref","first-page":"345","DOI":"10.3109\/14756366.2015.1122001","volume":"31","author":"Supuran","year":"2016","journal-title":"J. Enzyme Inhib. Med. Chem."},{"key":"ag5061_bb36","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1080\/13543776.2018.1523897","volume":"28","author":"Supuran","year":"2018","journal-title":"Expert Opin. Ther. Pat."},{"key":"ag5061_bb37","doi-asserted-by":"crossref","first-page":"713","DOI":"10.1080\/13543776.2018.1519023","volume":"28","author":"Supuran","year":"2018","journal-title":"Expert Opin. Ther. Pat."},{"key":"ag5061_bb38","doi-asserted-by":"crossref","first-page":"963","DOI":"10.1080\/13543784.2018.1548608","volume":"27","author":"Supuran","year":"2018","journal-title":"Expert Opin. Investig. Drugs"},{"key":"ag5061_bb39","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1517\/14728222.2014.991312","volume":"19","author":"Supuran","year":"2015","journal-title":"Expert Opin. Ther. Targets"},{"key":"ag5061_bb42","doi-asserted-by":"crossref","unstructured":"Tombran-Tink, J., Barnstable, C. J. & Shields, M. B. (2008). Mechanisms of the Glaucomas. New York: Humana Press.","DOI":"10.1007\/978-1-59745-373-8"},{"key":"ag5061_bb43","doi-asserted-by":"crossref","first-page":"1022","DOI":"10.1107\/S0021889897006766","volume":"30","author":"Vagin","year":"1997","journal-title":"J. Appl. Cryst."},{"key":"ag5061_bb44","doi-asserted-by":"crossref","first-page":"22888","DOI":"10.1038\/s41598-023-49782-y","volume":"13","author":"Yoshida","year":"2023","journal-title":"Sci. Rep."}],"container-title":["Acta Crystallographica Section F Structural Biology Communications"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/f\/issues\/2026\/04\/00\/ag5061\/ag5061.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/f\/issues\/2026\/04\/00\/ag5061\/ag5061.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,11]],"date-time":"2026-05-11T17:19:30Z","timestamp":1778519970000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2053230X26002128"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,16]]},"references-count":42,"journal-issue":{"issue":"4","published-online":{"date-parts":[[2026,4]]}},"alternative-id":["S2053230X26002128"],"URL":"https:\/\/doi.org\/10.1107\/s2053230x26002128","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2053230X26002128\/ag5061sup1.pdf","asserted-by":"subject"},{"id-type":"doi","id":"10.2210\/pdb23om\/pdb","asserted-by":"subject"},{"id-type":"doi","id":"10.2210\/pdb23on\/pdb","asserted-by":"subject"}]},"ISSN":["2053-230X"],"issn-type":[{"value":"2053-230X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,16]]},"assertion":[{"value":"Acta Crystallographica Section F: Structural Biology Communications","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/f"},"group":{"name":"general","label":"General"}},{"value":"research communications","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/f\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?ag5061","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"3 November 2025","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"25 February 2026","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"16 March 2026","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"https:\/\/scripts.iucr.org\/cgi-bin\/sendsup?ag5061"}},{"value":"\u00a9 M. Y. Stoliarskaia\n                      et al.","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}},{"value":"IUCr licence to publish","order":1,"name":"license","label":"Licence","explanation":{"URL":"https:\/\/journals.iucr.org\/copyright\/licencetopublish.html"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}