{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T11:04:31Z","timestamp":1790593471395,"version":"4.1.0"},"reference-count":82,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2020,7,2]],"date-time":"2020-07-02T00:00:00Z","timestamp":1593648000000},"content-version":"vor","delay-in-days":62,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100004923","name":"AFM-T?l?thon","doi-asserted-by":"publisher","award":["20009"],"award-info":[{"award-number":["20009"]}],"id":[{"id":"10.13039\/501100004923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000274","name":"British Heart Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000274","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004440","name":"Wellcome Trust","doi-asserted-by":"publisher","award":["097350\/Z\/11\/Z"],"award-info":[{"award-number":["097350\/Z\/11\/Z"]}],"id":[{"id":"10.13039\/100004440","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,6,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The acetylglucosaminyltransferase-like protein LARGE1 is an enzyme that is responsible for the final steps of the post-translational modifications of dystroglycan (DG), a membrane receptor that links the cytoskeleton with the extracellular matrix in the skeletal muscle and in a variety of other tissues. LARGE1 acts by adding the repeating disaccharide unit [-3Xyl-\u03b11,3GlcA\u03b21-] to the extracellular portion of the DG complex (\u03b1-DG); defects in the LARGE1 gene result in an aberrant glycosylation of \u03b1-DG and consequent impairment of its binding to laminin, eventually affecting the connection between the cell and the extracellular environment. In the skeletal muscle, this leads to degeneration of the muscular tissue and muscular dystrophy. So far, a few missense mutations have been identified within the LARGE1 protein and linked to congenital muscular dystrophy, and because no structural information is available on this enzyme, our understanding of the molecular mechanisms underlying these pathologies is still very limited. Here, we generated a 3D model structure of the two catalytic domains of LARGE1, combining different molecular modeling approaches. Furthermore, by using molecular dynamics simulations, we analyzed the effect on the structure and stability of the first catalytic domain of the pathological missense mutation S331F that gives rise to a severe form of muscle\u2013eye\u2013brain disease.<\/jats:p>","DOI":"10.1021\/acs.jcim.0c00281","type":"journal-article","created":{"date-parts":[[2020,5,1]],"date-time":"2020-05-01T14:34:32Z","timestamp":1588343672000},"page":"3145-3156","source":"Crossref","is-referenced-by-count":13,"title":["Identification and Modeling of a GT-A Fold\nin the \u03b1-Dystroglycan Glycosylating Enzyme LARGE1"],"prefix":"10.1021","volume":"60","author":[{"given":"Benedetta","family":"Righino","sequence":"first","affiliation":[{"name":"Universita\u0300 Cattolica del Sacro Cuore , , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manuela","family":"Bozzi","sequence":"additional","affiliation":[{"name":"Universita\u0300 Cattolica del Sacro Cuore , , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]},{"name":"Institute of Chemical Sciences and Technologies \u201cGiulio Natta\u201d (SCITEC)\u2500CNR , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Davide","family":"Pirolli","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences and Technologies \u201cGiulio Natta\u201d (SCITEC)\u2500CNR , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francesca","family":"Sciandra","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences and Technologies \u201cGiulio Natta\u201d (SCITEC)\u2500CNR , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria Giulia","family":"Bigotti","sequence":"additional","affiliation":[{"name":"Bristol Royal Infirmary , , Upper Maudlin Street , ,","place":["Bristol, U.K., BS2 8HW"]},{"name":"University of Bristol , , ,","place":["Bristol, U.K., BS8 1TD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4690-8826","authenticated-orcid":true,"given":"Andrea","family":"Brancaccio","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences and Technologies \u201cGiulio Natta\u201d (SCITEC)\u2500CNR , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]},{"name":"University of Bristol , , ,","place":["Bristol, U.K., BS8 1TD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9611-2490","authenticated-orcid":true,"given":"Maria Cristina","family":"De Rosa","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences and Technologies \u201cGiulio Natta\u201d (SCITEC)\u2500CNR , L.go F. Vito 1 , ,","place":["Rome, Italy, 00168"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,5,1]]},"reference":[{"key":"2026092806072546300_cit1","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/j.cell.2007.01.049","article-title":"Complex N-glycan number and degree\nof branching cooperate to regulate cell proliferation and differentiation","volume":"129","author":"Lau","year":"2007","journal-title":"Cell"},{"key":"2026092806072546300_cit2","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1016\/j.sbi.2016.09.013","article-title":"Multi-level regulation\nof cellular glycosylation: from\ngenes to transcript to enzyme to structure","volume":"40","author":"Neelamegham","year":"2016","journal-title":"Curr. Opin. Struct. Biol."},{"key":"2026092806072546300_cit3","doi-asserted-by":"publisher","first-page":"43R","DOI":"10.1093\/glycob\/12.4.43r","article-title":"Protein\nglycosylation: nature, distribution, enzymatic formation, and disease\nimplications of glycopeptide bonds","volume":"12","author":"Spiro","year":"2002","journal-title":"Glycobiology"},{"key":"2026092806072546300_cit4","doi-asserted-by":"publisher","first-page":"346","DOI":"10.1038\/s41581-019-0129-4","article-title":"Glycosylation\nin health\nand disease","volume":"15","author":"Reily","year":"2019","journal-title":"Nat. Rev. Nephrol."},{"key":"2026092806072546300_cit5","doi-asserted-by":"publisher","first-page":"179","DOI":"10.1016\/j.matbio.2009.03.003","article-title":"Functional\ndiversity of dystroglycan","volume":"28","author":"Bozzi","year":"2009","journal-title":"Matrix Biol."},{"key":"2026092806072546300_cit6","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1016\/0014-5793(95)00628-m","article-title":"Electron microscopic\nevidence for a mucin-like region in chick muscle \u03b1-dystroglycan","volume":"368","author":"Brancaccio","year":"1995","journal-title":"FEBS Lett."},{"key":"2026092806072546300_cit7","doi-asserted-by":"publisher","first-page":"18","DOI":"10.3389\/fmolb.2019.00018","article-title":"Analysis of\n\u03b1-dystroglycan\/LG domain binding modes: investigating protein\nmotifs that regulate the affinity of isolated LG domains","volume":"6","author":"Dempsey","year":"2019","journal-title":"Front. Mol. Biosci."},{"key":"2026092806072546300_cit8","doi-asserted-by":"publisher","first-page":"809","DOI":"10.1083\/jcb.122.4.809","article-title":"A role for the dystrophin-glycoprotein\ncomplex as a\ntransmembrane linker between laminin and actin","volume":"122","author":"Ervasti","year":"1993","journal-title":"J. Cell Biol."},{"key":"2026092806072546300_cit9","doi-asserted-by":"publisher","first-page":"1173","DOI":"10.1016\/0896-6273(94)90324-7","article-title":"Identification and\npurification of an agrin receptor from torpedo postsynaptic membranes:\nA heteromeric complex related to the dystroglycans","volume":"12","author":"Bowe","year":"1994","journal-title":"Neuron"},{"key":"2026092806072546300_cit10","doi-asserted-by":"publisher","first-page":"863","DOI":"10.1093\/emboj\/18.4.863","article-title":"Binding of the G domains of laminin\n\u03b11 and \u03b12 chains\nand perlecan to heparin, sulfatides, \u03b1-dystroglycan and several\nextracellular matrix proteins","volume":"18","author":"Talts","year":"1999","journal-title":"EMBO J."},{"key":"2026092806072546300_cit11","doi-asserted-by":"publisher","first-page":"923","DOI":"10.1038\/nn.2160","article-title":"Pikachurin, a dystroglycan ligand,\nis essential for photoreceptor ribbon synapse formation","volume":"11","author":"Sato","year":"2008","journal-title":"Nat. Neurosci."},{"key":"2026092806072546300_cit12","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1083\/jcb.200105003","article-title":"A stoichiometric\ncomplex of neurexins and dystroglycan\nin brain","volume":"154","author":"Sugita","year":"2001","journal-title":"J. Cell Biol."},{"key":"2026092806072546300_cit13","doi-asserted-by":"publisher","first-page":"931","DOI":"10.1016\/j.neuron.2012.10.009","article-title":"Dystroglycan organizes axon guidance cue localization\nand axonal pathfinding","volume":"76","author":"Wright","year":"2012","journal-title":"Neuron"},{"key":"2026092806072546300_cit14","doi-asserted-by":"publisher","first-page":"702","DOI":"10.1093\/glycob\/cwv021","article-title":"Matriglycan: a novel polysaccharide\nthat links dystroglycan\nto the basement membrane","volume":"25","author":"Yoshida-Moriguchi","year":"2015","journal-title":"Glycobiology"},{"key":"2026092806072546300_cit15","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1016\/j.mam.2016.07.003","article-title":"Mechanistic\naspects\nof the formation of \u03b1-dystroglycan and therapeutic research\nfor the treatment of \u03b1-dystroglycanopathy: A review","volume":"51","author":"Taniguchi-Ikeda","year":"2016","journal-title":"Mol. Aspect. Med."},{"key":"2026092806072546300_cit16","doi-asserted-by":"publisher","first-page":"417","DOI":"10.1038\/nature00837","article-title":"Post-translational\ndisruption of dystroglycan\u2013ligand\ninteractions in congenital muscular dystrophies","volume":"418","author":"Michele","year":"2002","journal-title":"Nature"},{"key":"2026092806072546300_cit17","doi-asserted-by":"publisher","first-page":"896","DOI":"10.1126\/science.1239951","article-title":"SGK196 is a glycosylation-specific\nO-mannose kinase\nrequired for dystroglycan function","volume":"341","author":"Yoshida-Moriguchi","year":"2013","journal-title":"Science"},{"key":"2026092806072546300_cit18","doi-asserted-by":"publisher","first-page":"93","DOI":"10.1126\/science.1214115","article-title":"Dystroglycan function requires xylosyl- and glucuronyltransferase\nactivities of LARGE","volume":"335","author":"Inamori","year":"2012","journal-title":"Science"},{"key":"2026092806072546300_cit19","doi-asserted-by":"publisher","first-page":"2209","DOI":"10.1016\/j.celrep.2016.02.017","article-title":"Identification of a post-translational modification with ribitol-phosphate\nand its defect in muscular dystrophy","volume":"14","author":"Kanagawa","year":"2016","journal-title":"Cell Rep."},{"key":"2026092806072546300_cit20","doi-asserted-by":"publisher","DOI":"10.7554\/elife.03943","article-title":"B4GAT1 is the priming\nenzyme for the LARGE-dependent functional glycosylation of \u03b1-dystroglycan","volume":"3","author":"Praissman","year":"2014","journal-title":"eLife"},{"key":"2026092806072546300_cit21","doi-asserted-by":"publisher","first-page":"88","DOI":"10.1126\/science.1180512","article-title":"O-mannosyl\nphosphorylation of \u03b1-dystroglycan is required for laminin binding","volume":"327","author":"Yoshida-Moriguchi","year":"2010","journal-title":"Science"},{"key":"2026092806072546300_cit22","doi-asserted-by":"publisher","first-page":"657","DOI":"10.1093\/hmg\/ddi062","article-title":"Localization and functional\nanalysis of the LARGE family of glycosyltransferases: significance\nfor muscular dystrophy","volume":"14","author":"Brockington","year":"2005","journal-title":"Hum. Mol. Genet."},{"key":"2026092806072546300_cit23","doi-asserted-by":"publisher","first-page":"810","DOI":"10.1038\/nchembio.2146","article-title":"Structural basis of laminin binding to the LARGE glycans\non dystroglycan","volume":"12","author":"Briggs","year":"2016","journal-title":"Nat. Chem. Biol."},{"key":"2026092806072546300_cit24","doi-asserted-by":"publisher","first-page":"939","DOI":"10.1056\/nejmoa1006939","article-title":"A dystroglycan mutation\nassociated with limb-girdle muscular dystrophy","volume":"364","author":"Hara","year":"2011","journal-title":"N. Engl. J. Med."},{"key":"2026092806072546300_cit25","doi-asserted-by":"publisher","first-page":"452","DOI":"10.1038\/ejhg.2010.212","article-title":"Congenital\nmuscular dystrophy type 1D (MDC1D) due to a large intragenic insertion\/deletion,\ninvolving intron 10 of the LARGE gene","volume":"19","author":"Clarke","year":"2011","journal-title":"Eur.\nJ. Hum. Genet."},{"key":"2026092806072546300_cit26","doi-asserted-by":"publisher","first-page":"573","DOI":"10.1002\/ana.21482","article-title":"Brain involvement in\nmuscular dystrophies with defective dystroglycan glycosylation","volume":"64","author":"Clement","year":"2008","journal-title":"Ann. Neurol."},{"key":"2026092806072546300_cit27","doi-asserted-by":"publisher","first-page":"2725","DOI":"10.1093\/brain\/awm212","article-title":"Refining genotype -\nphenotype correlations in muscular dystrophies with defective glycosylation\nof dystroglycan","volume":"130","author":"Godfrey","year":"2007","journal-title":"Brain"},{"key":"2026092806072546300_cit28","doi-asserted-by":"publisher","first-page":"2853","DOI":"10.1093\/hmg\/ddg307","article-title":"Mutations\nin the human LARGE gene cause MDC1D, a novel form of congenital muscular\ndystrophy with severe mental retardation and abnormal glycosylation\nof -dystroglycan","volume":"12","author":"Longman","year":"2003","journal-title":"Hum. Mol. Genet."},{"key":"2026092806072546300_cit29","doi-asserted-by":"publisher","first-page":"1802","DOI":"10.1212\/01.wnl.0000346518.68110.60","article-title":"Congenital muscular dystrophies with defective glycosylation\nof dystroglycan: A population study","volume":"72","author":"Mercuri","year":"2009","journal-title":"Neurology"},{"key":"2026092806072546300_cit30","doi-asserted-by":"publisher","first-page":"696","DOI":"10.1038\/nm1059","article-title":"LARGE can\nfunctionally bypass \u03b1-dystroglycan glycosylation defects in\ndistinct congenital muscular dystrophies","volume":"10","author":"Barresi","year":"2004","journal-title":"Nat.\nMed."},{"key":"2026092806072546300_cit31","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1186\/s13395-019-0195-0","article-title":"Exogenous\nexpression of the glycosyltransferase LARGE1 restores \u03b1-dystroglycan\nmatriglycan and laminin binding in rhabdomyosarcoma","volume":"9","author":"Beltra\u0301n","year":"2019","journal-title":"Skeletal Muscle"},{"key":"2026092806072546300_cit32","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1007\/978-94-024-1069-3_1","article-title":"Ab\nInitio Protein\nStructure Prediction","volume-title":"From Protein Structure\nto Function with Bioinformatics","author":"Lee","year":"2017"},{"key":"2026092806072546300_cit33","doi-asserted-by":"publisher","first-page":"3657","DOI":"10.1021\/jo00117a015","article-title":"Synthesis\nof C-alkyl calix[4]arenes. 3. Acid-catalyzed rearrangement of 2,6-dimethoxycinnamate\nprior to tetramerization to calix[4]arenes","volume":"60","author":"Botta","year":"1995","journal-title":"J. Org. Chem."},{"key":"2026092806072546300_cit34","first-page":"430","article-title":"Molecular mechanics\nand dynamics in protein design","volume-title":"Methods in\nEnzymology","author":"Kollman","year":"1987"},{"key":"2026092806072546300_cit35","doi-asserted-by":"publisher","first-page":"3177","DOI":"10.1073\/pnas.0611593104","article-title":"Near-native structure\nrefinement using in vacuo energy\nminimization","volume":"104","author":"Summa","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026092806072546300_cit36","doi-asserted-by":"publisher","first-page":"4","DOI":"10.1002\/prot.25064","article-title":"Critical assessment\nof methods of protein structure prediction: Progress and new directions\nin round XI","volume":"84","author":"Moult","year":"2016","journal-title":"Proteins"},{"key":"2026092806072546300_cit37","doi-asserted-by":"publisher","first-page":"44","DOI":"10.1186\/1741-7007-11-44","article-title":"Segment assembly, structure alignment and iterative\nsimulation in protein structure prediction","volume":"11","author":"Zhang","year":"2013","journal-title":"BMC Biol."},{"key":"2026092806072546300_cit38","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/j.future.2019.04.011","article-title":"I-TASSER gateway:\nA\nprotein structure and function prediction server powered by XSEDE","volume":"99","author":"Zheng","year":"2019","journal-title":"Future Generat. Comput. 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Model."},{"key":"2026092806072546300_cit48","doi-asserted-by":"publisher","first-page":"W244","DOI":"10.1093\/nar\/gki408","article-title":"The HHpred interactive server for\nprotein homology detection and structure prediction","volume":"33","author":"Soding","year":"2005","journal-title":"Nucleic Acids Res."},{"key":"2026092806072546300_cit49","doi-asserted-by":"publisher","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","article-title":"Comparative protein\nmodelling by satisfaction of spatial\nrestraints","volume":"234","author":"Sali","year":"1993","journal-title":"J. Mol. Biol."},{"key":"2026092806072546300_cit50","doi-asserted-by":"publisher","first-page":"725","DOI":"10.1038\/nprot.2010.5","article-title":"I-TASSER: a unified platform for\nautomated protein structure and function prediction","volume":"5","author":"Roy","year":"2010","journal-title":"Nat. Protoc."},{"key":"2026092806072546300_cit51","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1093\/bioinformatics\/12.2.95","article-title":"Hidden Markov models\nfor sequence analysis: extension and analysis\nof the basic method","volume":"12","author":"Hughey","year":"1996","journal-title":"Bioinformatics"},{"key":"2026092806072546300_cit52","doi-asserted-by":"publisher","first-page":"1049","DOI":"10.1006\/jmbi.1993.1351","article-title":"Main-chain\nbond lengths and bond\nangles in protein structures","volume":"231","author":"Laskowski","year":"1993","journal-title":"J. Mol. 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