{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T10:11:32Z","timestamp":1785406292933,"version":"3.56.0"},"reference-count":37,"publisher":"International Union of Crystallography (IUCr)","issue":"8","license":[{"start":{"date-parts":[[2024,7,11]],"date-time":"2024-07-11T00:00:00Z","timestamp":1720656000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2024,7,11]],"date-time":"2024-07-11T00:00:00Z","timestamp":1720656000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"funder":[{"DOI":"10.13039\/100000060","name":"National Institute of Allergy and Infectious Diseases","doi-asserted-by":"publisher","award":["75N93022C00036"],"award-info":[{"award-number":["75N93022C00036"]}],"id":[{"id":"10.13039\/100000060","id-type":"DOI","asserted-by":"publisher"}]}],"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":[[2024,7,2]]},"published-print":{"date-parts":[[2024,8,1]]},"abstract":"<jats:p>\n                    <jats:italic>Klebsiella pneumoniae<\/jats:italic>\n                    (\n                    <jats:italic>Kp<\/jats:italic>\n                    ) is an infectious disease pathogen that poses a significant global health threat due to its potential to cause severe infections and\u00a0its tendency to exhibit multidrug resistance. Understanding the enzymatic mechanisms of the oxygen-insensitive nitroreductases (\n                    <jats:italic>Kp<\/jats:italic>\n                    -NRs) from\n                    <jats:italic>Kp<\/jats:italic>\n                    is crucial for the development of effective nitrofuran drugs, such as nitrofurantoin, that can be activated as antibiotics. In this paper, three crystal structures of two\n                    <jats:italic>Kp<\/jats:italic>\n                    -NRs (PDB entries 7tmf\/7tmg and 8dor) are presented, and an analysis of their crystal structures and their flavin mononucleotide (FMN)-binding mode is provided. The structures with PDB codes 7tmf (\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1a), 7tmg (\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1b) and 8dor (\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR2) were determined at resolutions of 1.97, 1.90 and 1.35\u2005\u00c5, respectively. The\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1a and\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1b structures adopt an \u03b1\u03b2 fold, in which four-stranded antiparallel \u03b2-sheets are surrounded by five helices. With domain swapping, the \u03b2-sheet was expanded with a \u03b2-strand from the other molecule of the dimer. The difference between the structures lies in the loop spanning Leu173\u2013Ala185: in\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1a the loop is disordered, whereas the loop adopts multiple conformations in\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1b. The FMN interactions within\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1\/NR2 involve hydrogen-bond and \u03c0-stacking interactions.\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR2 contains four-stranded antiparallel \u03b2-sheets surrounded by eight helices with two short helices and one \u03b2-sheet. Structural and sequence alignments show that\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1a\/b and\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR2 are homologs of the\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    oxygen-insensitive NRs YdjA and NfnB and of\n                    <jats:italic>Enterobacter cloacae<\/jats:italic>\n                    NR, respectively. By homology inference from\n                    <jats:italic>E. coli<\/jats:italic>\n                    ,\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR1a\/b and\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR2 may detoxify polynitroaromatic compounds and\n                    <jats:italic>Kp<\/jats:italic>\n                    -NR2 may activate nitrofuran drugs to cause bactericidal activity through a ping-pong bi-bi mechanism, respectively.\n                  <\/jats:p>","DOI":"10.1107\/s2053230x24006472","type":"journal-article","created":{"date-parts":[[2024,7,11]],"date-time":"2024-07-11T09:20:39Z","timestamp":1720689639000},"page":"173-182","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["Crystal structures of NAD(P)H nitroreductases from\n                    <i>Klebsiella pneumoniae<\/i>"],"prefix":"10.1107","volume":"80","author":[{"given":"Abhishek D.","family":"Kancherla","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00cvxb145","id-type":"ROR","asserted-by":"publisher"}],"department":["Division of Allergy and Infectious Diseases, Center for Emerging and Re-emerging Infectious Diseases, Department of Medicine"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lijun","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Logan","family":"Tillery","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Roger","family":"Shek","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Justin K.","family":"Craig","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexandra J.","family":"Machen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Steve","family":"Seibold","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/001tmjg57","id-type":"ROR","asserted-by":"publisher"}],"department":["Protein Structure and X-ray Crystallography Laboratory"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kevin P.","family":"Battaile","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00new7409","id-type":"ROR","asserted-by":"publisher"}],"department":["NYX"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-4967-8244","authenticated-orcid":true,"given":"Selma","family":"Fradi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lynn K.","family":"Barrett","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sandhya","family":"Subramanian","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter","family":"Myler","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wesley C.","family":"Van Voorhis","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Scott","family":"Lovell","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2024,7,11]]},"reference":[{"key":"no5207_bb1","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1107\/S2059798323003595","volume":"79","author":"Agirre","year":"2023","journal-title":"Acta Cryst. 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Kancherla\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"}}]}}