{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T05:10:01Z","timestamp":1790745001631,"version":"4.1.0"},"reference-count":49,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2023,11,29]],"date-time":"2023-11-29T00:00:00Z","timestamp":1701216000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"French ANR agency","award":["MetABC"],"award-info":[{"award-number":["MetABC"]}]},{"name":"French ANR agency","award":["2019-2.1.11-T\u00c9T-2020-00096"],"award-info":[{"award-number":["2019-2.1.11-T\u00c9T-2020-00096"]}]},{"name":"French ANR agency","award":["TKP2021-EGA-23"],"award-info":[{"award-number":["TKP2021-EGA-23"]}]},{"name":"French\u2013Hungarian Campus France cotutelle scholarship","award":["MetABC"],"award-info":[{"award-number":["MetABC"]}]},{"name":"French\u2013Hungarian Campus France cotutelle scholarship","award":["2019-2.1.11-T\u00c9T-2020-00096"],"award-info":[{"award-number":["2019-2.1.11-T\u00c9T-2020-00096"]}]},{"name":"French\u2013Hungarian Campus France cotutelle scholarship","award":["TKP2021-EGA-23"],"award-info":[{"award-number":["TKP2021-EGA-23"]}]},{"name":"French\u2013Hungarian bilateral program NKFIH","award":["MetABC"],"award-info":[{"award-number":["MetABC"]}]},{"name":"French\u2013Hungarian bilateral program NKFIH","award":["2019-2.1.11-T\u00c9T-2020-00096"],"award-info":[{"award-number":["2019-2.1.11-T\u00c9T-2020-00096"]}]},{"name":"French\u2013Hungarian bilateral program NKFIH","award":["TKP2021-EGA-23"],"award-info":[{"award-number":["TKP2021-EGA-23"]}]},{"name":"Hungarian program NKFI","award":["MetABC"],"award-info":[{"award-number":["MetABC"]}]},{"name":"Hungarian program NKFI","award":["2019-2.1.11-T\u00c9T-2020-00096"],"award-info":[{"award-number":["2019-2.1.11-T\u00c9T-2020-00096"]}]},{"name":"Hungarian program NKFI","award":["TKP2021-EGA-23"],"award-info":[{"award-number":["TKP2021-EGA-23"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Sulfotransferases (SULTs) are phase II metabolizing enzymes catalyzing the sulfoconjugation from the co-factor 3\u2032-Phosphoadenosine 5\u2032-Phosphosulfate (PAPS) to a wide variety of endogenous compounds, drugs and natural products. Although SULT1A1 and SULT1A3 share 93% identity, SULT1A1, the most abundant SULT isoform in humans, exhibits a broad substrate range with specificity for small phenolic compounds, while SULT1A3 displays a high affinity toward monoamine neurotransmitters like dopamine. To elucidate the factors determining the substrate specificity of the SULT1 isoenzymes, we studied the dynamic behavior and structural specificities of SULT1A1 and SULT1A3 by using molecular dynamics (MD) simulations and ensemble docking of common and specific substrates of the two isoforms. Our results demonstrated that while SULT1A1 exhibits a relatively rigid structure by showing lower conformational flexibility except for the lip (loop L1), the loop L2 and the cap (L3) of SULT1A3 are extremely flexible. We identified protein residues strongly involved in the recognition of different substrates for the two isoforms. Our analyses indicated that being more specific and highly flexible, the structure of SULT1A3 has particularities in the binding site, which are crucial for its substrate selectivity.<\/jats:p>","DOI":"10.3390\/ijms242316900","type":"journal-article","created":{"date-parts":[[2023,11,29]],"date-time":"2023-11-29T03:48:24Z","timestamp":1701229704000},"page":"16900","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Role of Conformational Dynamics of Sulfotransferases SULT1A1 and SULT1A3 in Substrate Specificity"],"prefix":"10.3390","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0740-5345","authenticated-orcid":false,"given":"Daniel","family":"Toth","sequence":"first","affiliation":[{"name":"CiTCoM UMR 8038 CNRS, INSERM U1268 MCTR, Universit\u00e9 Paris Cit\u00e9, 75006 Paris, France"},{"name":"Department of Biophysics and Radiation Biology, Semmelweis University, 1094 Budapest, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6938-5816","authenticated-orcid":false,"given":"Balint","family":"Dudas","sequence":"additional","affiliation":[{"name":"CiTCoM UMR 8038 CNRS, INSERM U1268 MCTR, Universit\u00e9 Paris Cit\u00e9, 75006 Paris, France"},{"name":"Department of Physics and Astronomy, University College London, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria A.","family":"Miteva","sequence":"additional","affiliation":[{"name":"CiTCoM UMR 8038 CNRS, INSERM U1268 MCTR, Universit\u00e9 Paris Cit\u00e9, 75006 Paris, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Erika","family":"Balog","sequence":"additional","affiliation":[{"name":"Department of Biophysics and Radiation Biology, Semmelweis University, 1094 Budapest, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,11,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"703","DOI":"10.1210\/er.2001-0040","article-title":"Sulfonation and Molecular Action","volume":"23","author":"Strott","year":"2002","journal-title":"Endocr. 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