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In this study, we employed multiscale molecular dynamics, static QM\/MM calculations, and site-directed mutagenesis to elucidate the origins of this diversity. Our analysis identifies residue 728 as a pivotal determinant. We reveal that the substitution of a conserved aromatic residue with a polar serine (S728) creates a relaxed steric environment, permitting broad conformational exploration, while simultaneously serving as a general base to intercept intermediates. Strikingly, the S728Y mutation transformed the promiscuous enzyme into a specific synthase, yielding Dammarendiol II as the exclusive product. Furthermore, the E371A mutant demonstrated that the N369\/E371 dyad independently controls the terminal hydration of pentacyclic products. These findings highlight that cyclization and quenching are governed by distinct active site residues, providing a rational strategy for the functional reshaping of triterpene synthases with customized product profiles.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c01900","type":"journal-article","created":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T05:03:14Z","timestamp":1784696594000},"page":"7780-7790","source":"Crossref","is-referenced-by-count":0,"title":["Unraveling the\nCatalytic Promiscuity Mechanism of\nTriterpene Synthase AaOSC-22030 via Multiscale QM\/MM Simulations and\nMutagenesis"],"prefix":"10.1021","volume":"130","author":[{"given":"Chenxu","family":"Liu","sequence":"first","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. China, 510006"]},{"name":"Chinese Medicine Guangdong Laboratory , ,","place":["Zhuhai, P. R. China, 519031"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shun","family":"Liang","sequence":"additional","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. China, 510006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiaqi","family":"Jiao","sequence":"additional","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. China, 510006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bing","family":"Li","sequence":"additional","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. China, 510006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yidan","family":"Jian","sequence":"additional","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. 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China, 519031"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1516-3497","authenticated-orcid":true,"given":"Lixin","family":"Duan","sequence":"additional","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. China, 510006"]},{"name":"Chinese Medicine Guangdong Laboratory , ,","place":["Zhuhai, P. R. China, 519031"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0953-7416","authenticated-orcid":true,"given":"Fan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Guangzhou University of Chinese Medicine , , ,","place":["Guangzhou, P. R. China, 510006"]},{"name":"Chinese Medicine Guangdong Laboratory , ,","place":["Zhuhai, P. R. China, 519031"]},{"name":"State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs , ,","place":["Beijing, P. R. 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Biochem."},{"key":"2026080608125136700_cit3","doi-asserted-by":"publisher","first-page":"225","DOI":"10.1146\/annurev-arplant-050312-120229","article-title":"Triterpene biosynthesis in plants","volume":"65","author":"Thimmappa","year":"2014","journal-title":"Annu. Rev. Plant Biol."},{"issue":"7","key":"2026080608125136700_cit4","doi-asserted-by":"publisher","first-page":"1261","DOI":"10.1039\/c1np00015b","article-title":"The saponins:\npolar isoprenoids with\nimportant and diverse biological activities","volume":"28","author":"Osbourn","year":"2011","journal-title":"Nat. Prod. Rep."},{"issue":"3","key":"2026080608125136700_cit5","doi-asserted-by":"publisher","first-page":"770","DOI":"10.1021\/acs.jnatprod.9b01285","article-title":"Natural Products\nas Sources of New Drugs over the Nearly\nFour Decades from 01\/1981 to 09\/2019","volume":"83","author":"Newman","year":"2020","journal-title":"J. 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Lett."}],"container-title":["The Journal of Physical\nChemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.6c01900","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/31\/7780\/66113978\/acs.jpcb.6c01900.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/31\/7780\/66113978\/acs.jpcb.6c01900.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T12:29:24Z","timestamp":1786019364000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article\/130\/31\/7780\/5226130\/Unraveling-the-Catalytic-Promiscuity-Mechanism-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,22]]},"references-count":47,"journal-issue":{"issue":"31","published-online":{"date-parts":[[2026,7,22]]},"published-print":{"date-parts":[[2026,8,6]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.6c01900","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,22]]}}}