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This study aimed to improve XylB from Lactococcus lactis N8 using a multi-dimensional semi-rational design strategy integrating sequence conservation, structure-based screening, mutagenesis, molecular docking, and molecular dynamics simulations. Asn301 was identified as a key functional hotspot, and Met259 was found to modulate the active-site hydrophobic environment. Combinatorial mutagenesis generated two superior variants, XylBM259H\/N301G and XylBM259H\/N301H, with more than 200% higher specific activity than the wild-type XylB (XylBWT) while retaining stable expression and environmental adaptability. Mechanistic analyses showed strengthened ATP binding, improved d-xylulose positioning, enhanced ligand affinity, and balanced local flexibility with structural compactness. These findings provide efficient XylB variants and a transferable strategy for engineering lignocellulose-related enzymes.<\/jats:p>","DOI":"10.1021\/acs.jafc.6c06915","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T07:01:57Z","timestamp":1788937317000},"page":"29420-29436","source":"Crossref","is-referenced-by-count":0,"title":["Semi-rational Engineering\nof Xylulokinase from\n                    <i>Lactococcus lactis<\/i>\n                    N8 for Enhanced Catalytic Efficiency\nvia Synergistic Hotspot Mutations"],"prefix":"10.1021","volume":"74","author":[{"given":"Yaqian","family":"Ai","sequence":"first","affiliation":[{"name":"Hefei University of Technology , , ,","place":["Hefei, China, 230009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tao","family":"Geng","sequence":"additional","affiliation":[{"name":"Hefei University of Technology , , ,","place":["Hefei, China, 230009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenjie","family":"Chen","sequence":"additional","affiliation":[{"name":"Hefei University of Technology , , ,","place":["Hefei, China, 230009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manuel","family":"Montalba\u0301n-Lo\u0301pez","sequence":"additional","affiliation":[{"name":"University of Granada , , ,","place":["Granada, Spain, 18071"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingjiang","family":"Li","sequence":"additional","affiliation":[{"name":"Hefei University of Technology , , ,","place":["Hefei, China, 230009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4138-0575","authenticated-orcid":true,"given":"Dongdong","family":"Mu","sequence":"additional","affiliation":[{"name":"Hefei University of Technology , , ,","place":["Hefei, China, 230009"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"issue":"Part B","key":"2026092310064943100_cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biortech.2021.126241","article-title":"Lignocellulose in Future\nBiorefineries: Strategies\nfor Cost-Effective Production of Biomaterials and Bioenergy","volume":"344","author":"Reshmy","year":"2022","journal-title":"Bioresour Technol."},{"key":"2026092310064943100_cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2025.139497","article-title":"Lignocellulose\nBiosorbents: Unlocking the Potential for Sustainable Environmental\nCleanup","volume":"294","author":"Bhardwaj","year":"2025","journal-title":"Int. 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