{"id":"https://openalex.org/W7221106348","doi":"https://doi.org/10.64898/2026.10.08.757636","title":"Mechanistic Basis of Sulfo Transfer in a PAPS-Independent ArylSulfate SulfoTransferases Revealed by Crystallography and QM/MM Simulations","display_name":"Mechanistic Basis of Sulfo Transfer in a PAPS-Independent ArylSulfate SulfoTransferases Revealed by Crystallography and QM/MM Simulations","publication_year":2026,"publication_date":"2026-10-09","ids":{"openalex":"https://openalex.org/W7221106348","doi":"https://doi.org/10.64898/2026.10.08.757636"},"language":"en","primary_location":{"id":"doi:10.64898/2026.10.08.757636","doi":"https://doi.org/10.64898/2026.10.08.757636","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.10.08.757636","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/09/2026.10.08.757636.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/09/2026.10.08.757636.full.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5124697556","display_name":"Dilara Balci","orcid":"https://orcid.org/0009-0008-8159-5443","observed_orcids":["https://orcid.org/0009-0008-8159-5443"]},"institutions":[{"id":"https://openalex.org/I4210110463","display_name":"Leibniz Institute of Plant Biochemistry","ror":"https://ror.org/01mzk5576","country_code":"DE","type":"facility","lineage":["https://openalex.org/I315704651","https://openalex.org/I4210110463"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dilara Balci","raw_affiliation_strings":["Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany","institution_ids":["https://openalex.org/I4210110463"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151198536","display_name":"Nina Marietta Nimbona","orcid":"https://orcid.org/0009-0006-7924-2433","observed_orcids":["https://orcid.org/0009-0006-7924-2433"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2802436875","display_name":"Station Biologique de Roscoff","ror":"https://ror.org/03s0pzj56","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210107625"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210087003","display_name":"Laboratoire de Biologie Int\u00e9grative des Mod\u00e8les Marins","ror":"https://ror.org/001c8pb03","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210087003","https://openalex.org/I4210096427","https://openalex.org/I4210107625"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Nina M. Nimbona","raw_affiliation_strings":["CNRS, Sorbonne Universit\u00e9, UMR8227, Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688 France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, Sorbonne Universit\u00e9, UMR8227, Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688 France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210087003"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152284227","display_name":"Haya Obeid","orcid":"https://orcid.org/0009-0007-2388-8240","observed_orcids":["https://orcid.org/0009-0007-2388-8240"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4387154840","display_name":"Unit\u00e9 en Sciences Biologiques et Biotechnologies de Nantes","ror":"https://ror.org/05ef4v550","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]},{"id":"https://openalex.org/I97188460","display_name":"Nantes Universit\u00e9","ror":"https://ror.org/03gnr7b55","country_code":"FR","type":"education","lineage":["https://openalex.org/I97188460"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Haya Obeid","raw_affiliation_strings":["Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152285268","display_name":"Aur\u00e9lie Delavat","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4387154840","display_name":"Unit\u00e9 en Sciences Biologiques et Biotechnologies de Nantes","ror":"https://ror.org/05ef4v550","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]},{"id":"https://openalex.org/I97188460","display_name":"Nantes Universit\u00e9","ror":"https://ror.org/03gnr7b55","country_code":"FR","type":"education","lineage":["https://openalex.org/I97188460"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Aur\u00e9lie Delavat","raw_affiliation_strings":["Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107138532","display_name":"Lionel Cladi\u00e8re","orcid":"https://orcid.org/0009-0009-4056-5616","observed_orcids":["https://orcid.org/0009-0009-4056-5616"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2802436875","display_name":"Station Biologique de Roscoff","ror":"https://ror.org/03s0pzj56","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210107625"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210087003","display_name":"Laboratoire de Biologie Int\u00e9grative des Mod\u00e8les Marins","ror":"https://ror.org/001c8pb03","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210087003","https://openalex.org/I4210096427","https://openalex.org/I4210107625"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Lionel Cladi\u00e8re","raw_affiliation_strings":["CNRS, Sorbonne Universit\u00e9, UMR8227, Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688 France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, Sorbonne Universit\u00e9, UMR8227, Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688 France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210087003"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083793482","display_name":"Cyrille Grandjean","orcid":"https://orcid.org/0000-0002-9775-6917","observed_orcids":["https://orcid.org/0000-0002-9775-6917","https://orcid.org/0009-0009-0892-0235"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4387154840","display_name":"Unit\u00e9 en Sciences Biologiques et Biotechnologies de Nantes","ror":"https://ror.org/05ef4v550","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]},{"id":"https://openalex.org/I97188460","display_name":"Nantes Universit\u00e9","ror":"https://ror.org/03gnr7b55","country_code":"FR","type":"education","lineage":["https://openalex.org/I97188460"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Cyrille Grandjean","raw_affiliation_strings":["Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079418780","display_name":"Mirjam Czjzek","orcid":"https://orcid.org/0000-0002-7483-2841","observed_orcids":["https://orcid.org/0000-0002-7483-2841"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2802436875","display_name":"Station Biologique de Roscoff","ror":"https://ror.org/03s0pzj56","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210107625"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210087003","display_name":"Laboratoire de Biologie Int\u00e9grative des Mod\u00e8les Marins","ror":"https://ror.org/001c8pb03","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210087003","https://openalex.org/I4210096427","https://openalex.org/I4210107625"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Mirjam Czjzek","raw_affiliation_strings":["CNRS, Sorbonne Universit\u00e9, UMR8227, Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688 France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, Sorbonne Universit\u00e9, UMR8227, Laboratory of Integrative Biology of Marine Models, Station Biologique de Roscoff, Roscoff, 29688 France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2802436875","https://openalex.org/I39804081","https://openalex.org/I4210087003"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033831215","display_name":"Franck Daligault","orcid":"https://orcid.org/0000-0003-2429-6689","observed_orcids":["https://orcid.org/0000-0003-2429-6689"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4387154840","display_name":"Unit\u00e9 en Sciences Biologiques et Biotechnologies de Nantes","ror":"https://ror.org/05ef4v550","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]},{"id":"https://openalex.org/I97188460","display_name":"Nantes Universit\u00e9","ror":"https://ror.org/03gnr7b55","country_code":"FR","type":"education","lineage":["https://openalex.org/I97188460"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Franck Daligault","raw_affiliation_strings":["Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nantes Universit\u00e9, CNRS, US2B, UMR 6286, F-44000 Nantes, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4387154840","https://openalex.org/I97188460"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006829613","display_name":"Mehdi D. Davari","orcid":"https://orcid.org/0000-0003-0089-7156","observed_orcids":["https://orcid.org/0000-0003-0089-7156"]},"institutions":[{"id":"https://openalex.org/I4210110463","display_name":"Leibniz Institute of Plant Biochemistry","ror":"https://ror.org/01mzk5576","country_code":"DE","type":"facility","lineage":["https://openalex.org/I315704651","https://openalex.org/I4210110463"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Mehdi D. Davari","raw_affiliation_strings":["Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany"],"raw_orcid":"https://orcid.org/0000-0003-0089-7156","affiliations":[{"raw_affiliation_string":"Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany","institution_ids":["https://openalex.org/I4210110463"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5006829613"],"corresponding_institution_ids":["https://openalex.org/I4210110463"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.5170999765396118,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.5170999765396118,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.11180000007152557,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.11029999703168869,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/desulfitobacterium-hafniense","display_name":"Desulfitobacterium hafniense","score":0.8949999809265137},{"id":"https://openalex.org/keywords/p-nitrophenyl-sulfate","display_name":"p-nitrophenyl sulfate","score":0.800000011920929},{"id":"https://openalex.org/keywords/proton-coupled-electron-transfer","display_name":"proton-coupled electron transfer","score":0.7789999842643738},{"id":"https://openalex.org/keywords/hydrogen-bond-network","display_name":"hydrogen bond network","score":0.9179999828338623},{"id":"https://openalex.org/keywords/ping-pong-bi-bi-mechanism","display_name":"ping-pong bi-bi mechanism","score":0.847000002861023},{"id":"https://openalex.org/keywords/activation-barrier","display_name":"activation barrier","score":0.5740000009536743},{"id":"https://openalex.org/keywords/enzyme-engineering","display_name":"enzyme engineering","score":0.30399999022483826}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8554999828338623},{"id":"https://openalex.org/C155138218","wikidata":"https://www.wikidata.org/wiki/Q994559","display_name":"Sulfation","level":2,"score":0.6610000133514404},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.6395999789237976},{"id":"https://openalex.org/C197957613","wikidata":"https://www.wikidata.org/wiki/Q407280","display_name":"Cofactor","level":3,"score":0.5748000144958496},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.5511999726295471},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5212000012397766},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.5095000267028809},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.44769999384880066},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.4438000023365021},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.43810001015663147},{"id":"https://openalex.org/C2777269803","wikidata":"https://www.wikidata.org/wiki/Q407727","display_name":"Lyase","level":3,"score":0.37709999084472656},{"id":"https://openalex.org/C63338738","wikidata":"https://www.wikidata.org/wiki/Q287862","display_name":"Catalytic cycle","level":3,"score":0.3537999987602234},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.34279999136924744},{"id":"https://openalex.org/C2775904581","wikidata":"https://www.wikidata.org/wiki/Q106916699","display_name":"Sulfotransferase","level":3,"score":0.3377000093460083},{"id":"https://openalex.org/C2781076698","wikidata":"https://www.wikidata.org/wiki/Q718074","display_name":"Aryl","level":3,"score":0.3375000059604645},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.33640000224113464},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.32910001277923584},{"id":"https://openalex.org/C69118441","wikidata":"https://www.wikidata.org/wiki/Q2941663","display_name":"Enzyme catalysis","level":3,"score":0.32499998807907104},{"id":"https://openalex.org/C147816474","wikidata":"https://www.wikidata.org/wiki/Q169525","display_name":"Protein engineering","level":3,"score":0.3100999891757965},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3068000078201294},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.29739999771118164},{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.28870001435279846},{"id":"https://openalex.org/C191503008","wikidata":"https://www.wikidata.org/wiki/Q16007026","display_name":"Biocatalysis","level":4,"score":0.28529998660087585},{"id":"https://openalex.org/C2780120296","wikidata":"https://www.wikidata.org/wiki/Q96286","display_name":"Hydrolase","level":3,"score":0.2741999924182892},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2596000134944916}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.64898/2026.10.08.757636","doi":"https://doi.org/10.64898/2026.10.08.757636","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.10.08.757636","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/09/2026.10.08.757636.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.64898/2026.10.08.757636","doi":"https://doi.org/10.64898/2026.10.08.757636","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.10.08.757636","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/09/2026.10.08.757636.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320327974","display_name":"Conseil R\u00e9gional des Pays de la Loire","ror":"https://ror.org/01zsm1k25"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7221106348.pdf","grobid_xml":"https://content.openalex.org/works/W7221106348.grobid-xml"},"referenced_works_count":97,"referenced_works":["https://openalex.org/W990755134","https://openalex.org/W1796143097","https://openalex.org/W1872816924","https://openalex.org/W1963815268","https://openalex.org/W1964310435","https://openalex.org/W1968166922","https://openalex.org/W1968379731","https://openalex.org/W1976161355","https://openalex.org/W1979353615","https://openalex.org/W1980279419","https://openalex.org/W1986880319","https://openalex.org/W1999748465","https://openalex.org/W2008604118","https://openalex.org/W2010846012","https://openalex.org/W2011079470","https://openalex.org/W2015688756","https://openalex.org/W2023271753","https://openalex.org/W2023285519","https://openalex.org/W2027815611","https://openalex.org/W2041678456","https://openalex.org/W2046412723","https://openalex.org/W2051813865","https://openalex.org/W2053930550","https://openalex.org/W2056844589","https://openalex.org/W2058663941","https://openalex.org/W2059048606","https://openalex.org/W2064806939","https://openalex.org/W2065610799","https://openalex.org/W2066690664","https://openalex.org/W2084734478","https://openalex.org/W2087550509","https://openalex.org/W2093200394","https://openalex.org/W2094642658","https://openalex.org/W2106140689","https://openalex.org/W2108921801","https://openalex.org/W2109596945","https://openalex.org/W2113529450","https://openalex.org/W2119261747","https://openalex.org/W2124026197","https://openalex.org/W2124246726","https://openalex.org/W2128049991","https://openalex.org/W2137825366","https://openalex.org/W2142678478","https://openalex.org/W2143981217","https://openalex.org/W2149801992","https://openalex.org/W2152672926","https://openalex.org/W2154714625","https://openalex.org/W2154792548","https://openalex.org/W2155920295","https://openalex.org/W2159211495","https://openalex.org/W2163341755","https://openalex.org/W2164318957","https://openalex.org/W2166478478","https://openalex.org/W2167832449","https://openalex.org/W2168240189","https://openalex.org/W2170711116","https://openalex.org/W2177099235","https://openalex.org/W2302884879","https://openalex.org/W2323159942","https://openalex.org/W2327161550","https://openalex.org/W2332712348","https://openalex.org/W2339583139","https://openalex.org/W2511523112","https://openalex.org/W2521306583","https://openalex.org/W2668542834","https://openalex.org/W2780505384","https://openalex.org/W2801277115","https://openalex.org/W2886144695","https://openalex.org/W2886175942","https://openalex.org/W2888963923","https://openalex.org/W2949446414","https://openalex.org/W2989052455","https://openalex.org/W3006003358","https://openalex.org/W3013267168","https://openalex.org/W3086117060","https://openalex.org/W3123504295","https://openalex.org/W3134420050","https://openalex.org/W3171420485","https://openalex.org/W3171598956","https://openalex.org/W3214208097","https://openalex.org/W4214762801","https://openalex.org/W4231439639","https://openalex.org/W4248872320","https://openalex.org/W4281790889","https://openalex.org/W4282915563","https://openalex.org/W4283806505","https://openalex.org/W4285395510","https://openalex.org/W4309735292","https://openalex.org/W4316363164","https://openalex.org/W4319874932","https://openalex.org/W4367307459","https://openalex.org/W4368357923","https://openalex.org/W4387440676","https://openalex.org/W4392381973","https://openalex.org/W4400279609","https://openalex.org/W4403006906","https://openalex.org/W4404516270"],"related_works":["https://openalex.org/W2093200394","https://openalex.org/W4285395510","https://openalex.org/W7221166244","https://openalex.org/W4407502106","https://openalex.org/W2091582397","https://openalex.org/W7216665718","https://openalex.org/W7168962929","https://openalex.org/W1796143097","https://openalex.org/W7212415610","https://openalex.org/W7212152762"],"abstract_inverted_index":{"Abstract":[0],"Enzymatic":[1],"sulfation":[2,10],"offers":[3],"a":[4,144,149,169,177,202,224,240,251,272,280],"green-chemistry":[5],"route":[6],"to":[7,196],"the":[8,40,59,108,137,158,185,197,218,236,294],"selective":[9],"of":[11,39,134,176,184,235,254,293],"phenolic":[12,198],"and":[13,42,54,68,74,94,126,140,153,167,222,233,268,291,314],"other":[14],"hydroxylated":[15],"compounds.":[16],"Bacterial":[17],"arylsulfate":[18],"sulfotransferases":[19],"(ASSTs)":[20],"are":[21,77],"particularly":[22],"attractive":[23],"biocatalysts":[24],"because":[25,58],"they":[26],"use":[27],"simple":[28],"aryl":[29],"sulfate":[30,36],"donors,":[31],"such":[32],"as":[33,157,298],"p":[34],"-nitrophenyl":[35],"(pNPS),":[37],"instead":[38],"complex":[41],"labile":[43],"cofactor":[44],"PAPS":[45],"required":[46],"by":[47,119,212,239],"conventional":[48],"sulfotransferases.":[49],"However,":[50],"their":[51],"rational":[52],"application":[53],"engineering":[55],"remain":[56],"limited":[57],"molecular":[60],"principles":[61,301],"controlling":[62],"substrate":[63,312],"recognition,":[64],"catalytically":[65,287],"competent":[66,288],"donor":[67,316],"acceptor":[69,199,210,229,289,318],"positioning,":[70],"covalent":[71,178],"sulfo-enzyme":[72,179],"formation,":[73],"sulfo":[75,100,160,237,246],"transfer":[76,192],"not":[78],"fully":[79],"understood.":[80],"In":[81],"particular,":[82],"it":[83],"has":[84],"remained":[85],"unclear":[86],"how":[87,95],"conserved":[88,241],"active-site":[89,96],"histidines":[90],"cooperate":[91],"during":[92],"catalysis":[93],"preorganization":[97,216],"promotes":[98],"efficient":[99,165,262,322],"transfer.":[101,214,247,324],"Here,":[102],"we":[103],"address":[104],"these":[105],"questions":[106],"for":[107,276,302,310],"newly":[109],"characterized":[110],"ASST":[111,303],"(ASTB)":[112],"from":[113,193],"Desulfitobacterium":[114],"hafniense":[115],"clade":[116],"6":[117],"(Dh_ASST_6)":[118],"combining":[120],"X-ray":[121],"crystallography,":[122],"steady-state":[123],"enzyme":[124,147],"kinetics,":[125],"quantum":[127],"mechanics/molecular":[128],"mechanics":[129],"(QM/MM)":[130],"simulations.":[131],"Crystal":[132],"structures":[133],"Dh_ASST_6":[135,277],"in":[136,206,227,259],"apo":[138],"state":[139,142],"donor-soaked":[141],"reveal":[143],"monomeric":[145],"\u03b2-propeller":[146],"with":[148,174,261],"histidine-centered":[150,295],"active":[151],"site":[152],"directly":[154],"identify":[155],"His350":[156,195],"transient":[159],"carrier.":[161],"Kinetic":[162],"analysis":[163],"shows":[164],"turnover":[166],"supports":[168],"ping-pong":[170],"bi-bi":[171],"mechanism,":[172],"consistent":[173],"formation":[175],"intermediate.":[180],"Steered":[181],"QM/MM":[182],"simulations":[183],"second":[186],"catalytic":[187,274],"step":[188],"show":[189],"that":[190],"sulfuryl":[191,323],"sulfated":[194],"proceeds":[200],"through":[201],"proton-coupled,":[203],"multistep":[204],"pathway":[205],"which":[207,228],"His283":[208],"assists":[209],"activation":[211],"proton":[213,231],"Active-site":[215],"precedes":[217],"main":[219],"bond-reorganization":[220],"event":[221],"generates":[223],"near-attack":[225],"geometry":[226],"alignment,":[230],"transfer,":[232],"stabilization":[234],"group":[238],"hydrogen-bonding":[242,296],"network":[243,297],"jointly":[244],"promote":[245],"Free-energy":[248],"reconstruction":[249],"gives":[250],"low":[252],"barrier":[253],"approximately":[255],"9.6":[256],"kcal":[257],"mol\u207b\u00b9,":[258],"agreement":[260],"enzymatic":[263],"turnover.":[264],"The":[265],"structural,":[266],"kinetic,":[267],"computational":[269],"data":[270],"support":[271],"complete":[273],"cycle":[275],"based":[278],"on":[279],"cooperative":[281],"two-histidine":[282],"mechanism.":[283],"This":[284],"model":[285],"establishes":[286],"positioning":[290],"preservation":[292],"key":[299],"design":[300],"engineering.":[304],"These":[305],"features":[306],"provide":[307],"concrete":[308],"targets":[309],"expanding":[311],"scope":[313],"tuning":[315],"or":[317],"preference":[319],"while":[320],"maintaining":[321]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-10-10T00:00:00"}