{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T06:17:52Z","timestamp":1780985872261,"version":"3.54.1"},"reference-count":66,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2024,4,2]],"date-time":"2024-04-02T00:00:00Z","timestamp":1712016000000},"content-version":"vor","delay-in-days":1,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["22\u201074\u201010028"],"award-info":[{"award-number":["22\u201074\u201010028"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["febs.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["FEBS Letters"],"published-print":{"date-parts":[[2024,4]]},"abstract":"<jats:p>\n                    BeKm\u20101 is a peptide toxin from scorpion venom that blocks the pore of the potassium channel hERG (K\n                    <jats:sub>v<\/jats:sub>\n                    11.1) in the human heart. Although individual protein structures have been resolved, the structure of the complex between hERG and BeKm\u20101 is unknown. Here, we used molecular dynamics and ensemble docking, guided by previous double\u2010mutant cycle analysis data, to obtain an\n                    <jats:italic>in silico<\/jats:italic>\n                    model of the hERG\u2013BeKm\u20101 complex. Adding to the previous mutagenesis study of BeKm\u20101, our model uncovers the key role of residue Arg20, which forms three interactions (a salt bridge and hydrogen bonds) with the channel vestibule simultaneously. Replacement of this residue even by lysine weakens the interactions significantly. In accordance, the recombinantly produced BeKm\u20101\n                    <jats:sup>R20K<\/jats:sup>\n                    mutant exhibited dramatically decreased activity on hERG. Our model may be useful for future drug design attempts.\n                  <\/jats:p>","DOI":"10.1002\/1873-3468.14850","type":"journal-article","created":{"date-parts":[[2024,4,2]],"date-time":"2024-04-02T04:44:10Z","timestamp":1712033050000},"page":"889-901","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["The scorpion toxin BeKm\u20101 blocks hERG cardiac potassium channels using an indispensable arginine residue"],"prefix":"10.1002","volume":"598","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-0038-7843","authenticated-orcid":false,"given":"Iana I.","family":"Zavarzina","sequence":"first","affiliation":[{"name":"Moscow Institute of Physics and Technology (State University)  Dolgoprudny Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5416-1825","authenticated-orcid":false,"given":"Alexey 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