{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T04:23:15Z","timestamp":1790742195795,"version":"4.1.0"},"reference-count":37,"publisher":"Wiley","issue":"15","license":[{"start":{"date-parts":[[2026,3,5]],"date-time":"2026-03-05T00:00:00Z","timestamp":1772668800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,3,5]],"date-time":"2026-03-05T00:00:00Z","timestamp":1772668800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["febs.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["The FEBS Journal"],"published-print":{"date-parts":[[2026,8]]},"abstract":"<jats:p>\n                    Four formate dehydrogenases (FDHs) from\n                    <jats:italic>Pseudomonas sp<\/jats:italic>\n                    . 101,\n                    <jats:italic>Myceliophthora thermophila<\/jats:italic>\n                    ,\n                    <jats:italic>Chaetomium thermophilum<\/jats:italic>\n                    , and\n                    <jats:italic>Ogataea parapolymorpha<\/jats:italic>\n                    were recombinantly produced, purified, and characterized to investigate their catalytic properties and reaction mechanisms. The enzymes were studied for their ability to oxidize formate to carbon dioxide (CO\n                    <jats:sub>2<\/jats:sub>\n                    ) coupled with NAD\n                    <jats:sup>+<\/jats:sup>\n                    reduction. In contrast, their CO\n                    <jats:sub>2<\/jats:sub>\n                    reduction activity was undetectable under the tested conditions. Oxidative reactions revealed significant differences in catalytic efficiency and substrate specificity, prompting further investigation through molecular dynamics (MD) simulations and quantum mechanics\/molecular mechanics (QM\/MM) ONIOM calculations. Structural models were derived from high\u2010resolution structural data available for enzymes from\n                    <jats:italic>Pseudomonas sp<\/jats:italic>\n                    . 101 (\n                    <jats:italic>pse<\/jats:italic>\n                    FDH) and\n                    <jats:italic>Chaetomium thermophilum<\/jats:italic>\n                    (\n                    <jats:italic>ct<\/jats:italic>\n                    FDH) and extended to all four variants. Comparative analyses of the transition states revealed distinct interaction patterns within the active sites, allowing us to discriminate between high\u2010 and low\u2010performing catalysts, in full agreement with the experimental\n                    <jats:italic>k<\/jats:italic>\n                    <jats:sub>\n                      <jats:italic>cat<\/jats:italic>\n                    <\/jats:sub>\n                    values. These findings provide a mechanistic rationale for the observed disparities in catalytic performance and offer structural insights into the determinants of FDH activity. Notably,\n                    <jats:italic>ct<\/jats:italic>\n                    FDH emerged as a potential candidate for the development of CO\n                    <jats:sub>2<\/jats:sub>\n                    \u2010reducing reactions, with QM\/MM data guiding the rational design of transition\u2010state stabilizing mutations.\n                  <\/jats:p>","DOI":"10.1111\/febs.70477","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T10:23:18Z","timestamp":1772965398000},"page":"4645-4659","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Insights into the catalytic mechanism of formate dehydrogenases from different microbial sources"],"prefix":"10.1111","volume":"293","author":[{"given":"Laura","family":"Legnani","sequence":"first","affiliation":[{"name":"Department of Biotechnology and Biosciences University of Milano\u2010Bicocca  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marco","family":"Gargiulo","sequence":"additional","affiliation":[{"name":"Istituto di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d CNR  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elia","family":"Lio","sequence":"additional","affiliation":[{"name":"Istituto di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d CNR  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6282-4273","authenticated-orcid":false,"given":"Enrico Mario Alessandro","family":"Fassi","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienze Farmaceutiche University of Milan  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Giovanni","family":"Grazioso","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienze Farmaceutiche University of Milan  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria Assunta","family":"Chiacchio","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienze del Farmaco e della Salute University of Catania  Catania Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6190-6549","authenticated-orcid":false,"given":"Bar\u0131\u015f","family":"Binay","sequence":"additional","affiliation":[{"name":"Department of Bioengineering Gebze Technical University, Faculty of Engineering  Kocaeli T\u00fcrkiye"},{"name":"BAUZYME Biotechnology Co. Gebze Technical University Technopark Region  Kocaeli T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7256-4436","authenticated-orcid":false,"given":"Stefania","family":"Brocca","sequence":"additional","affiliation":[{"name":"Department of Biotechnology and Biosciences University of Milano\u2010Bicocca  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7052-9634","authenticated-orcid":false,"given":"Francesco","family":"Secundo","sequence":"additional","affiliation":[{"name":"Istituto di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d CNR  Milan Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,3,5]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.8b00551"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202101167"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biotechadv.2019.06.007"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA08594D"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202500626"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.copbio.2021.07.011"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28145520"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1574-6968.1990.tb04940.x"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(03)00098-8"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-014-1218-2"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1042\/bj3210475"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10541-005-0071-x"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1994.1188"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2020.107657"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm00097a013"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2022.463262"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.3c05409"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1110\/ps.062741707"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b03345"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp9536514"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(98)00475-8"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja9912731"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9596-4"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp8025896"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749604"},{"key":"e_1_2_10_27_1","volume-title":"Atkins' Physical Chemistry","author":"Atkins PW","year":"2023"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.32607\/actanaturae.11665"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.3103\/S0027131420040057"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2019.11.009"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00253-013-4996-5"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"e_1_2_10_34_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky427"},{"key":"e_1_2_10_35_1","unstructured":"FrischMJ TrucksGW SchlegelHB ScuseriaGE RobbMA CheesemanJR ScalmaniG BaroneV PeterssonGA NakatsujiHet\u00a0al. 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