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Extrinsic CO and CN<jats:sup>\u2212<\/jats:sup>, however, inhibit hydrogenases. The mechanism by which CN<jats:sup>\u2212<\/jats:sup>binds to [FeFe]\u2010hydrogenases is not known. Here, we obtained crystal structures of the CN<jats:sup>\u2212<\/jats:sup>\u2010treated [FeFe]\u2010hydrogenase CpI from<jats:italic>Clostridium pasteurianum<\/jats:italic>. The high resolution of 1.39\u2005\u00c5 allowed us to distinguish intrinsic CN<jats:sup>\u2212<\/jats:sup>and CO ligands and to show that extrinsic CN<jats:sup>\u2212<\/jats:sup>binds to the open coordination site of the cofactor where CO is known to bind. In contrast to other inhibitors, CN<jats:sup>\u2212<\/jats:sup>treated crystals show conformational changes of conserved residues within the proton transfer pathway which could allow a direct proton transfer between E279 and S319. This configuration has been proposed to be vital for efficient proton transfer, but has never been observed structurally.<\/jats:p>","DOI":"10.1002\/anie.202216903","type":"journal-article","created":{"date-parts":[[2022,12,5]],"date-time":"2022-12-05T03:25:07Z","timestamp":1670210707000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":29,"title":["Cyanide Binding to [FeFe]\u2010Hydrogenase Stabilizes the Alternative Configuration of the Proton Transfer Pathway"],"prefix":"10.1002","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5158-2253","authenticated-orcid":false,"given":"Jifu","family":"Duan","sequence":"first","affiliation":[{"name":"Department of Plant Biochemistry Faculty of Biology and Biotechnology Photobiotechnology Ruhr University Bochum Universit\u00e4tsstrasse 150 44801 Bochum Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anja","family":"Hemschemeier","sequence":"additional","affiliation":[{"name":"Department of Plant Biochemistry Faculty of Biology and Biotechnology Photobiotechnology Ruhr University Bochum Universit\u00e4tsstrasse 150 44801 Bochum Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David J.","family":"Burr","sequence":"additional","affiliation":[{"name":"Department of Physics Experimental Biophysics and Space Sciences Freie Universit\u00e4t Berlin Arnimallee 14 14195 Berlin Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sven T.","family":"Stripp","sequence":"additional","affiliation":[{"name":"Department of Biophysics Experimental Molecular Biophysics Freie Universit\u00e4t Berlin Arnimallee 14 14195 Berlin Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eckhard","family":"Hofmann","sequence":"additional","affiliation":[{"name":"Department of Biophysics Faculty of Biology and Biotechnology Protein Crystallography Ruhr University Bochum Universit\u00e4tsstrasse 150 44801 Bochum Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas","family":"Happe","sequence":"additional","affiliation":[{"name":"Department of Plant Biochemistry Faculty of Biology and Biotechnology Photobiotechnology Ruhr University Bochum Universit\u00e4tsstrasse 150 44801 Bochum Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,1,10]]},"reference":[{"key":"e_1_2_3_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr4005814"},{"key":"e_1_2_3_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.282.5395.1853"},{"key":"e_1_2_3_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(99)80005-7"},{"key":"e_1_2_3_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200903708"},{"key":"e_1_2_3_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200903708"},{"key":"e_1_2_3_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature12239"},{"key":"e_1_2_3_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.1311"},{"key":"e_1_2_3_7_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M111.254664"},{"key":"e_1_2_3_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-07140-x"},{"key":"e_1_2_3_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b09225"},{"key":"e_1_2_3_10_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2007090117"},{"key":"e_1_2_3_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC03397G"},{"key":"e_1_2_3_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja072592s"},{"key":"e_1_2_3_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi9913193"},{"key":"e_1_2_3_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja9943703"},{"key":"e_1_2_3_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/0304-4173(80)90007-5"},{"key":"e_1_2_3_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1DT02219A"},{"key":"e_1_2_3_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja711187e"},{"key":"e_1_2_3_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja016964n"},{"key":"e_1_2_3_19_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature14110"},{"key":"e_1_2_3_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b08735"},{"key":"e_1_2_3_21_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1606178113"},{"key":"e_1_2_3_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b08756"},{"key":"e_1_2_3_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp408621r"},{"key":"e_1_2_3_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.1c08124"},{"key":"e_1_2_3_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202005208"},{"key":"e_1_2_3_25_2","doi-asserted-by":"crossref","first-page":"16930","DOI":"10.1002\/ange.202005208","volume":"132","year":"2020","journal-title":"Angew. 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