{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,19]],"date-time":"2025-12-19T20:13:45Z","timestamp":1766175225567,"version":"3.48.0"},"reference-count":35,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T00:00:00Z","timestamp":1764547200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T00:00:00Z","timestamp":1764547200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,11,11]],"date-time":"2025-11-11T00:00:00Z","timestamp":1762819200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministry of Education Youth and Sports of the Czech Republic","doi-asserted-by":"publisher","award":["LM2023042"],"award-info":[{"award-number":["LM2023042"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministry of Education Youth and Sports of the Czech Republic","doi-asserted-by":"publisher","award":["CZ.02.1.01\/0.0\/0.0\/18_046\/0015974"],"award-info":[{"award-number":["CZ.02.1.01\/0.0\/0.0\/18_046\/0015974"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100013110","name":"Helmholtz-Zentrum Berlin f\u00fcr Materialien und Energie","doi-asserted-by":"publisher","award":["LX22NPO5103"],"award-info":[{"award-number":["LX22NPO5103"]}],"id":[{"id":"10.13039\/100013110","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Structural Biology: X"],"published-print":{"date-parts":[[2025,12]]},"DOI":"10.1016\/j.yjsbx.2025.100140","type":"journal-article","created":{"date-parts":[[2025,11,14]],"date-time":"2025-11-14T09:21:09Z","timestamp":1763112069000},"page":"100140","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Structural characterization and inhibition of carbonic anhydrase from Candida parapsilosis"],"prefix":"10.1016","volume":"12","author":[{"given":"Ji\u0159\u00ed","family":"Dost\u00e1l","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zde\u0148ka","family":"Uhrov\u00e1","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Magdalena","family":"\u0160krlov\u00e1","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stanislav","family":"Mach\u00e1\u010dek","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kamila","family":"Clarov\u00e1","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Martin","family":"Lep\u0161\u00edk","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ond\u0159ej","family":"Bulvas","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Milan","family":"Vr\u00e1bel","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Olga","family":"Heidingsfeld","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Iva","family":"Pichov\u00e1","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"Pt 6","key":"10.1016\/j.yjsbx.2025.100140_b0005","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1107\/S2059798318006551","article-title":"Real-space refinement in PHENIX for cryo-EM and crystallography","volume":"74","author":"Afonine","year":"2018","journal-title":"Acta Crystallogr. D Struct. Biol."},{"issue":"43","key":"10.1016\/j.yjsbx.2025.100140_b0010","doi-asserted-by":"crossref","first-page":"6631","DOI":"10.1021\/acs.biochem.5b00987","article-title":"Carbon Dioxide \u201cTrapped\u201d in a beta-Carbonic Anhydrase","volume":"54","author":"Aggarwal","year":"2015","journal-title":"Biochemistry"},{"issue":"1","key":"10.1016\/j.yjsbx.2025.100140_b0015","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1080\/14756366.2019.1664501","article-title":"Activation of alpha-, beta-, gamma- delta-, zeta- and eta- class of carbonic anhydrases with amines and amino acids: a review","volume":"34","author":"Akocak","year":"2019","journal-title":"J. Enzyme Inhib. Med. Chem."},{"issue":"2","key":"10.1016\/j.yjsbx.2025.100140_b0020","doi-asserted-by":"crossref","DOI":"10.1016\/j.mycmed.2024.101482","article-title":"Virulence factors, antifungal susceptibility and molecular profile in Candida species isolated from the hands of health professionals before and after cleaning with 70% ethyl alcohol-based gel","volume":"34","author":"Alves","year":"2024","journal-title":"J. Mycol. Med."},{"issue":"D1","key":"10.1016\/j.yjsbx.2025.100140_b0025","doi-asserted-by":"crossref","first-page":"D488","DOI":"10.1093\/nar\/gkac1077","article-title":"RCSB Protein Data Bank (RCSB.org): delivery of experimentally-determined PDB structures alongside one million computed structure models of proteins from artificial intelligence\/machine learning","volume":"51","author":"Burley","year":"2023","journal-title":"Nucleic Acids Res."},{"issue":"8","key":"10.1016\/j.yjsbx.2025.100140_b0030","doi-asserted-by":"crossref","DOI":"10.3390\/ijms24087014","article-title":"A Superfamily of Ubiquitous Enzymes","volume":"24","author":"Capasso","year":"2023","journal-title":"Int. J. Mol. Sci."},{"issue":"6","key":"10.1016\/j.yjsbx.2025.100140_b0035","doi-asserted-by":"crossref","first-page":"e470","DOI":"10.1016\/S2666-5247(23)00067-8","article-title":"Worldwide emergence of fluconazole-resistant Candida parapsilosis: current framework and future research roadmap","volume":"4","author":"Daneshnia","year":"2023","journal-title":"Lancet Microbe"},{"issue":"1","key":"10.1016\/j.yjsbx.2025.100140_b0040","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1186\/s12900-018-0093-4","article-title":"Crystal structure of carbonic anhydrase CaNce103p from the pathogenic yeast Candida albicans","volume":"18","author":"Dostal","year":"2018","journal-title":"BMC Struct. Biol."},{"issue":"3","key":"10.1016\/j.yjsbx.2025.100140_b0045","doi-asserted-by":"crossref","DOI":"10.3390\/ijms21030850","article-title":"Cellular Localization of Carbonic Anhydrase Nce103p in Candida albicans and Candida parapsilosis","volume":"21","author":"Dostal","year":"2020","journal-title":"Int. J. Mol. Sci."},{"issue":"Pt 4","key":"10.1016\/j.yjsbx.2025.100140_b0050","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1107\/S0907444910007493","article-title":"Features and development of Coot","volume":"66","author":"Emsley","year":"2010","journal-title":"Acta Crystallogr. D Biol. Crystallogr."},{"issue":"1","key":"10.1016\/j.yjsbx.2025.100140_b0055","article-title":"Candida parapsilosis colony morphotype forecasts biofilm formation of clinical isolates","volume":"7","author":"Gomez-Molero","year":"2021","journal-title":"J. Fungi (Basel)"},{"issue":"12","key":"10.1016\/j.yjsbx.2025.100140_b0060","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0028458","article-title":"Structural studies of beta-carbonic anhydrase from the green alga Coccomyxa: inhibitor complexes with anions and acetazolamide","volume":"6","author":"Huang","year":"2011","journal-title":"PLoS One"},{"issue":"Pt 2","key":"10.1016\/j.yjsbx.2025.100140_b0065","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1107\/S0907444909047337","article-title":"Xds","volume":"66","author":"Kabsch","year":"2010","journal-title":"Acta Crystallogr. D Biol. Crystallogr."},{"issue":"1","key":"10.1016\/j.yjsbx.2025.100140_b0070","doi-asserted-by":"crossref","first-page":"4557","DOI":"10.1038\/s41467-020-18425-5","article-title":"Elucidating the role of metal ions in carbonic anhydrase catalysis","volume":"11","author":"Kim","year":"2020","journal-title":"Nat. Commun."},{"issue":"9","key":"10.1016\/j.yjsbx.2025.100140_b0075","first-page":"831","article-title":"Crystal structure of beta-carbonic anhydrase CafA from the fungal pathogen Aspergillus fumigatus","volume":"43","author":"Kim","year":"2020","journal-title":"Mol. Cells"},{"issue":"22","key":"10.1016\/j.yjsbx.2025.100140_b0080","doi-asserted-by":"crossref","first-page":"2021","DOI":"10.1016\/j.cub.2005.10.040","article-title":"Fungal adenylyl cyclase integrates CO2 sensing with cAMP signaling and virulence","volume":"15","author":"Klengel","year":"2005","journal-title":"Curr. Biol."},{"key":"10.1016\/j.yjsbx.2025.100140_b0085","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1186\/s12866-015-0531-4","article-title":"Fibronectin-, vitronectin- and laminin-binding proteins at the cell walls of Candida parapsilosis and Candida tropicalis pathogenic yeasts","volume":"15","author":"Kozik","year":"2015","journal-title":"BMC Microbiol."},{"issue":"3","key":"10.1016\/j.yjsbx.2025.100140_b0090","doi-asserted-by":"crossref","first-page":"946","DOI":"10.1021\/cr050262p","article-title":"Carbonic anhydrase as a model for biophysical and physical-organic studies of proteins and protein-ligand binding","volume":"108","author":"Krishnamurthy","year":"2008","journal-title":"Chem. Rev."},{"issue":"19","key":"10.1016\/j.yjsbx.2025.100140_b0095","doi-asserted-by":"crossref","first-page":"2540","DOI":"10.1002\/cphc.201800409","article-title":"Chalcogen bonding in protein-ligand complexes: PDB survey and quantum mechanical calculations","volume":"19","author":"Kriz","year":"2018","journal-title":"ChemPhysChem"},{"issue":"7","key":"10.1016\/j.yjsbx.2025.100140_b0100","doi-asserted-by":"crossref","first-page":"1759","DOI":"10.1111\/febs.12738","article-title":"Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora","volume":"281","author":"Lehneck","year":"2014","journal-title":"FEBS J."},{"issue":"7","key":"10.1016\/j.yjsbx.2025.100140_b0105","doi-asserted-by":"crossref","DOI":"10.3390\/ijms17071150","article-title":"Non-classical inhibition of carbonic anhydrase","volume":"17","author":"Lomelino","year":"2016","journal-title":"Int. J. Mol. Sci."},{"issue":"6","key":"10.1016\/j.yjsbx.2025.100140_b0110","doi-asserted-by":"crossref","first-page":"965","DOI":"10.1007\/s00294-017-0700-0","article-title":"CO(2) sensing in fungi: at the heart of metabolic signaling","volume":"63","author":"Martin","year":"2017","journal-title":"Curr. Genet."},{"issue":"Pt 4","key":"10.1016\/j.yjsbx.2025.100140_b0115","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1107\/S0021889807021206","article-title":"Phaser crystallographic software","volume":"40","author":"McCoy","year":"2007","journal-title":"J. Appl. Cryst."},{"issue":"5","key":"10.1016\/j.yjsbx.2025.100140_b0120","doi-asserted-by":"crossref","DOI":"10.1016\/j.clae.2024.102249","article-title":"Contact lenses as a potential vehicle of Candida transmission","volume":"47","author":"Michalcova","year":"2024","journal-title":"Cont. Lens Anterior Eye"},{"issue":"16","key":"10.1016\/j.yjsbx.2025.100140_b0125","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"1","key":"10.1016\/j.yjsbx.2025.100140_b0130","doi-asserted-by":"crossref","first-page":"5142","DOI":"10.1038\/s41598-019-41594-3","article-title":"Exponential consensus ranking improves the outcome in docking and receptor ensemble docking","volume":"9","author":"Palacio-Rodriguez","year":"2019","journal-title":"Sci. Rep."},{"issue":"5","key":"10.1016\/j.yjsbx.2025.100140_b0135","doi-asserted-by":"crossref","first-page":"e206","DOI":"10.1097\/INF.0b013e3182863a1c","article-title":"Candida parapsilosis is a significant neonatal pathogen: a systematic review and meta-analysis","volume":"32","author":"Pammi","year":"2013","journal-title":"Pediatr. Infect. Dis. J."},{"key":"10.1016\/j.yjsbx.2025.100140_b0140","doi-asserted-by":"crossref","first-page":"18026","DOI":"10.1038\/nrdp.2018.26","article-title":"Invasive candidiasis","volume":"4","author":"Pappas","year":"2018","journal-title":"Nat. Rev. Dis. Primers"},{"issue":"50","key":"10.1016\/j.yjsbx.2025.100140_b0145","doi-asserted-by":"crossref","first-page":"16096","DOI":"10.1021\/jp410216m","article-title":"QM\/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II","volume":"117","author":"Pecina","year":"2013","journal-title":"J. Phys. Chem. B"},{"issue":"8","key":"10.1016\/j.yjsbx.2025.100140_b0150","doi-asserted-by":"crossref","first-page":"2371","DOI":"10.1021\/ci500209e","article-title":"AutoDock4(Zn): an improved AutoDock force field for small-molecule docking to zinc metalloproteins","volume":"54","author":"Santos-Martins","year":"2014","journal-title":"J. Chem. Inf. Model."},{"issue":"3","key":"10.1016\/j.yjsbx.2025.100140_b0155","doi-asserted-by":"crossref","first-page":"345","DOI":"10.3109\/14756366.2015.1122001","article-title":"How many carbonic anhydrase inhibition mechanisms exist?","volume":"31","author":"Supuran","year":"2016","journal-title":"J. Enzyme Inhib. Med. Chem."},{"issue":"14","key":"10.1016\/j.yjsbx.2025.100140_b0160","doi-asserted-by":"crossref","first-page":"2023","DOI":"10.1042\/BCJ20160115","article-title":"Structure and function of carbonic anhydrases","volume":"473","author":"Supuran","year":"2016","journal-title":"Biochem. J"},{"key":"10.1016\/j.yjsbx.2025.100140_b0165","doi-asserted-by":"crossref","DOI":"10.1016\/j.bmcl.2023.129411","article-title":"A simple yet multifaceted 90 years old, evergreen enzyme: Carbonic anhydrase, its inhibition and activation","volume":"93","author":"Supuran","year":"2023","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"10.1016\/j.yjsbx.2025.100140_b0170","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1186\/1472-6807-9-67","article-title":"Structural insights into the substrate tunnel of Saccharomyces cerevisiae carbonic anhydrase Nce103","volume":"9","author":"Teng","year":"2009","journal-title":"BMC Struct. Biol."},{"issue":"2","key":"10.1016\/j.yjsbx.2025.100140_b0175","doi-asserted-by":"crossref","DOI":"10.1128\/CMR.00111-18","article-title":"Candida parapsilosis: from Genes to the Bedside","volume":"32","author":"Toth","year":"2019","journal-title":"Clin. Microbiol. Rev."}],"container-title":["Journal of Structural Biology: X"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2590152425000212?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2590152425000212?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,12,19]],"date-time":"2025-12-19T20:11:22Z","timestamp":1766175082000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S2590152425000212"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12]]},"references-count":35,"alternative-id":["S2590152425000212"],"URL":"https:\/\/doi.org\/10.1016\/j.yjsbx.2025.100140","relation":{},"ISSN":["2590-1524"],"issn-type":[{"type":"print","value":"2590-1524"}],"subject":[],"published":{"date-parts":[[2025,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Structural characterization and inhibition of carbonic anhydrase from Candida parapsilosis","name":"articletitle","label":"Article Title"},{"value":"Journal of Structural Biology: X","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.yjsbx.2025.100140","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 The Authors. Published by Elsevier Inc.","name":"copyright","label":"Copyright"}],"article-number":"100140"}}