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Natl. Acad. Sci. U.S.A."],"published-print":{"date-parts":[[2023,1,24]]},"abstract":"<jats:p>\n                    Multidrug-resistant\u00a0\n                    <jats:italic>Acinetobacter baumannii<\/jats:italic>\n                    infections are an urgent clinical problem and can cause difficult-to-treat nosocomial infections. During such infections, like catheter-associated urinary tract infections (CAUTI),\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    rely on adhesive, extracellular fibers, called chaperone-usher pathway (CUP) pili for critical binding interactions. The\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    uropathogenic strain, UPAB1, and the pan-European subclone II isolate, ACICU, use the CUP pili Abp1 and Abp2 (previously termed Cup and Prp, respectively) in tandem to establish CAUTIs, specifically to facilitate bacterial adherence and biofilm formation on the implanted catheter. Abp1 and Abp2 pili are tipped with two domain tip adhesins, Abp1D and Abp2D, respectively. We discovered that both adhesins bind fibrinogen, a critical host wound response protein that is released into the bladder upon catheterization and is subsequently deposited on the catheter. The crystal structures of the Abp1D and Abp2D receptor-binding domains were determined and revealed that they both contain a large, distally oriented pocket, which mediates binding to fibrinogen and other glycoproteins. Genetic, biochemical, and biophysical studies revealed that interactions with host proteins are governed by several critical residues in and along the edge of the binding pocket, one of which regulates the structural stability of an anterior loop motif. K34, located outside of the pocket but interacting with the anterior loop, also regulates the binding affinity of the protein. This study illuminates the mechanistic basis of the critical fibrinogen-coated catheter colonization step in\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    CAUTI pathogenesis.\n                  <\/jats:p>","DOI":"10.1073\/pnas.2212694120","type":"journal-article","created":{"date-parts":[[2023,1,18]],"date-time":"2023-01-18T13:49:27Z","timestamp":1674049767000},"update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":30,"title":["Structure\u2013function correlates of fibrinogen binding by\n                    <i>Acinetobacter<\/i>\n                    adhesins critical in catheter-associated urinary tract infections"],"prefix":"10.1073","volume":"120","author":[{"given":"Kevin O.","family":"Tamadonfar","sequence":"first","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Center for Women\u2019s Infectious Disease Research, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1969-3145","authenticated-orcid":false,"given":"Gisela","family":"Di Venanzio","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jerome S.","family":"Pinkner","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Center for Women\u2019s Infectious Disease Research, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karen W.","family":"Dodson","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Center for Women\u2019s Infectious Disease Research, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vasilios","family":"Kalas","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Center for Women\u2019s Infectious Disease Research, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Department of Medicine, McGaw Medical Center of Northwestern University, Chicago, IL 60611"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maxwell I.","family":"Zimmerman","sequence":"additional","affiliation":[{"name":"Department of Pathology and Immunology, Washington University School of Medicine, St. Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jesus","family":"Bazan Villicana","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Center for Women\u2019s Infectious Disease Research, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gregory R.","family":"Bowman","sequence":"additional","affiliation":[{"name":"Department of Biochemistry &amp; Molecular Biophysics, Washington University School of Medicine, St. Louis, MO 63110"},{"name":"Department of Biomedical Engineering and Center for Biological Systems Engineering, Washington University School of Medicine, St.\u00a0Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mario F.","family":"Feldman","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8785-564X","authenticated-orcid":false,"given":"Scott J.","family":"Hultgren","sequence":"additional","affiliation":[{"name":"Department of Molecular Microbiology, Washington University School of Medicine, St Louis, MO 63110"},{"name":"Center for Women\u2019s Infectious Disease Research, Washington University School of Medicine, St Louis, MO 63110"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"341","published-online":{"date-parts":[[2023,1,18]]},"reference":[{"key":"e_1_3_4_1_2","doi-asserted-by":"crossref","unstructured":"G. Di Venanzio Urinary tract colonization is enhanced by a plasmid that regulates uropathogenic Acinetobacter baumannii chromosomal genes. Nat. Commun. 10 2763 (2019) 10.1038\/s41467-019-10706-y.","DOI":"10.1038\/s41467-019-10706-y"},{"key":"e_1_3_4_2_2","doi-asserted-by":"crossref","unstructured":"H. J. Appaneal E. O\u2019Neill V. V. Lopes K. L. LaPlante A. R. Caffrey National trends in hospital long-term care and outpatient Acinetobacter baumannii resistance rates. J. Med. Microbiol. 70 (2021) 10.1099\/jmm.0.001473.","DOI":"10.1099\/jmm.0.001473"},{"key":"e_1_3_4_3_2","unstructured":"E. Tacconelli Discovery research and development of new antibiotics: The WHO priority list of antibiotic-resistant bacteria and tuberculosis. Lancet. Infect. Dis. 18 318\u2013327 (2018) 10.1016\/S1473-3099(17)30753-3."},{"key":"e_1_3_4_4_2","unstructured":"A. J. Schaeffer J. P. Richie W. Chen Placement and management of urinary bladder catheters in adults. 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