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Allen Family Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000952","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100001447","name":"Rita Allen Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100001447","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Vallee Scholar Program"},{"name":"C. H. Li Memorial Scholar"},{"DOI":"10.13039\/100012007","name":"Rockefeller University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100012007","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,4,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Post-mating responses play a vital role in successful reproduction across diverse species. In fruit flies, sex peptide binds to the sex peptide receptor, triggering a series of post-mating responses. However, the origin of sex peptide receptor predates the emergence of sex peptide. The evolutionary origins of the interactions between sex peptide and sex peptide receptor and the mechanisms by which they interact remain enigmatic. In this study, we used ancestral sequence reconstruction, AlphaFold2 predictions, and molecular dynamics simulations to study sex peptide\u2013sex peptide receptor interactions and their origination. Using AlphaFold2 and long-time molecular dynamics simulations, we predicted the structure and dynamics of sex peptide\u2013sex peptide receptor interactions. We show that sex peptide potentially binds to the ancestral states of Diptera sex peptide receptor. Notably, we found that only a few amino acid changes in sex peptide receptor are sufficient for the formation of sex peptide\u2013sex peptide receptor interactions. Ancestral sequence reconstruction and molecular dynamics simulations further reveal that sex peptide receptor interacts with sex peptide through residues that are mostly involved in the interaction interface of an ancestral ligand, myoinhibitory peptides. We propose a potential mechanism whereby sex peptide\u2013sex peptide receptor interactions arise from the preexisting myoinhibitory peptides\u2013sex peptide receptor interface as well as early chance events both inside and outside the preexisting interface that created novel sex peptide-specific sex peptide\u2013sex peptide receptor interactions. Our findings provide new insights into the origin and evolution of sex peptide\u2013sex peptide receptor interactions and their relationship with myoinhibitory peptides\u2013sex peptide receptor interactions.<\/jats:p>","DOI":"10.1093\/molbev\/msae065","type":"journal-article","created":{"date-parts":[[2024,3,20]],"date-time":"2024-03-20T19:58:50Z","timestamp":1710964730000},"source":"Crossref","is-referenced-by-count":12,"title":["The Origin and Evolution of Sex Peptide and Sex Peptide Receptor Interactions"],"prefix":"10.1093","volume":"41","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2855-2299","authenticated-orcid":false,"given":"Junhui","family":"Peng","sequence":"first","affiliation":[{"name":"Laboratory of Evolutionary Genetics and Genomics, The Rockefeller University , New York, NY , USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9617-2752","authenticated-orcid":false,"given":"Nicolas","family":"Svetec","sequence":"additional","affiliation":[{"name":"Laboratory of Evolutionary Genetics and Genomics, The Rockefeller University , New York, NY , USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8950-4990","authenticated-orcid":false,"given":"Henrik","family":"Molina","sequence":"additional","affiliation":[{"name":"Proteomics Resource Center, The Rockefeller University , New York, NY , USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6776-1996","authenticated-orcid":false,"given":"Li","family":"Zhao","sequence":"additional","affiliation":[{"name":"Laboratory of Evolutionary Genetics and Genomics, The Rockefeller University , New York, NY , 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