{"id":"https://openalex.org/W4391321887","doi":"https://doi.org/10.1021/acs.jcim.3c01600","title":"Multiscale <i>In Silico</i> Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase","display_name":"Multiscale <i>In Silico</i> Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase","publication_year":2024,"publication_date":"2024-01-29","ids":{"openalex":"https://openalex.org/W4391321887","doi":"https://doi.org/10.1021/acs.jcim.3c01600","pmid":"https://pubmed.ncbi.nlm.nih.gov/38282538"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01600","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01600","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01600","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01600","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015884034","display_name":"Sayyed Jalil Mahdizadeh","orcid":"https://orcid.org/0000-0002-4844-6234"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Sayyed Jalil Mahdizadeh","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-4844-6234","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110908563","display_name":"Michael A. Stier","orcid":null},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Michael Stier","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069678034","display_name":"Antonio Carlesso","orcid":"https://orcid.org/0000-0002-8318-7784"},"institutions":[{"id":"https://openalex.org/I57201433","display_name":"Universit\u00e0 della Svizzera italiana","ror":"https://ror.org/03c4atk17","country_code":"CH","type":"education","lineage":["https://openalex.org/I57201433"]},{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["CH","SE"],"is_corresponding":false,"raw_author_name":"Antonio Carlesso","raw_affiliation_strings":["Department of Pharmacology, Sahlgrenska Academy, University of Gothenburg, 413 90 Gothenburg, Sweden","Universit\u00e0 della Svizzera italiana (USI), Faculty of Biomedical Sciences, Euler Institute, Via G. Buffi 13, CH-6900 Lugano, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Sahlgrenska Academy, University of Gothenburg, 413 90 Gothenburg, Sweden","institution_ids":["https://openalex.org/I881427289"]},{"raw_affiliation_string":"Universit\u00e0 della Svizzera italiana (USI), Faculty of Biomedical Sciences, Euler Institute, Via G. Buffi 13, CH-6900 Lugano, Switzerland","institution_ids":["https://openalex.org/I57201433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111158945","display_name":"A. Lamy","orcid":null},"institutions":[{"id":"https://openalex.org/I4210150935","display_name":"Institut de Recherche en S\u00e9miochimie et Ethologie Appliqu\u00e9e","ror":"https://ror.org/04n7js917","country_code":"FR","type":"facility","lineage":["https://openalex.org/I4210150935"]},{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["FR","SE"],"is_corresponding":false,"raw_author_name":"Aurore Lamy","raw_affiliation_strings":["Department of Bioinformatics and Chemical Communication, Research Institute in Semiochemistry and Applied Ethology, Quartier Salignan, 84400 Apt, France","Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioinformatics and Chemical Communication, Research Institute in Semiochemistry and Applied Ethology, Quartier Salignan, 84400 Apt, France","institution_ids":["https://openalex.org/I4210150935"]},{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035343602","display_name":"M\u00e9lissa Thomas","orcid":"https://orcid.org/0000-0001-7482-5871"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Melissa Thomas","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001315059","display_name":"Leif A. Eriksson","orcid":"https://orcid.org/0000-0001-5654-3109"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Leif A. Eriksson","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-5654-3109","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 Gothenburg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5001315059"],"corresponding_institution_ids":["https://openalex.org/I881427289"],"apc_list":null,"apc_paid":null,"fwci":1.4001,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.77283053,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"64","issue":"3","first_page":"905","last_page":"917"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11150","display_name":"Endoplasmic Reticulum Stress and Disease","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T11150","display_name":"Endoplasmic Reticulum Stress and Disease","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T12104","display_name":"Protein Tyrosine Phosphatases","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular 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/T12387","display_name":"Galectins and Cancer Biology","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/unfolded-protein-response","display_name":"Unfolded protein response","score":0.6935542225837708},{"id":"https://openalex.org/keywords/endoplasmic-reticulum","display_name":"Endoplasmic reticulum","score":0.664181113243103},{"id":"https://openalex.org/keywords/dephosphorylation","display_name":"Dephosphorylation","score":0.6248196959495544},{"id":"https://openalex.org/keywords/ubiquitin-ligase","display_name":"Ubiquitin ligase","score":0.6227286458015442},{"id":"https://openalex.org/keywords/phosphatase","display_name":"Phosphatase","score":0.5622398853302002},{"id":"https://openalex.org/keywords/phosphorylation","display_name":"Phosphorylation","score":0.5607063174247742},{"id":"https://openalex.org/keywords/protein-tyrosine-phosphatase","display_name":"Protein tyrosine phosphatase","score":0.5214023590087891},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.5144789218902588},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5022568702697754},{"id":"https://openalex.org/keywords/xbp1","display_name":"XBP1","score":0.4936870038509369},{"id":"https://openalex.org/keywords/endoplasmic-reticulum-associated-protein-degradation","display_name":"Endoplasmic-reticulum-associated protein degradation","score":0.4711286723613739},{"id":"https://openalex.org/keywords/cell-biology","display_name":"Cell biology","score":0.4701281487941742},{"id":"https://openalex.org/keywords/dna-ligase","display_name":"DNA ligase","score":0.4666421711444855},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.4465816915035248},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.32010316848754883},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2706475555896759},{"id":"https://openalex.org/keywords/ubiquitin","display_name":"Ubiquitin","score":0.26376014947891235},{"id":"https://openalex.org/keywords/rna-splicing","display_name":"RNA splicing","score":0.23694825172424316},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.0951848030090332},{"id":"https://openalex.org/keywords/rna","display_name":"RNA","score":0.07599180936813354}],"concepts":[{"id":"https://openalex.org/C139447449","wikidata":"https://www.wikidata.org/wiki/Q14633900","display_name":"Unfolded protein response","level":3,"score":0.6935542225837708},{"id":"https://openalex.org/C158617107","wikidata":"https://www.wikidata.org/wiki/Q79927","display_name":"Endoplasmic reticulum","level":2,"score":0.664181113243103},{"id":"https://openalex.org/C181912034","wikidata":"https://www.wikidata.org/wiki/Q1101143","display_name":"Dephosphorylation","level":4,"score":0.6248196959495544},{"id":"https://openalex.org/C134459356","wikidata":"https://www.wikidata.org/wiki/Q4274835","display_name":"Ubiquitin ligase","level":4,"score":0.6227286458015442},{"id":"https://openalex.org/C178666793","wikidata":"https://www.wikidata.org/wiki/Q422476","display_name":"Phosphatase","level":3,"score":0.5622398853302002},{"id":"https://openalex.org/C11960822","wikidata":"https://www.wikidata.org/wiki/Q242736","display_name":"Phosphorylation","level":2,"score":0.5607063174247742},{"id":"https://openalex.org/C85528070","wikidata":"https://www.wikidata.org/wiki/Q643602","display_name":"Protein tyrosine phosphatase","level":3,"score":0.5214023590087891},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.5144789218902588},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5022568702697754},{"id":"https://openalex.org/C2781331208","wikidata":"https://www.wikidata.org/wiki/Q18032378","display_name":"XBP1","level":5,"score":0.4936870038509369},{"id":"https://openalex.org/C158619295","wikidata":"https://www.wikidata.org/wiki/Q21101062","display_name":"Endoplasmic-reticulum-associated protein degradation","level":4,"score":0.4711286723613739},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.4701281487941742},{"id":"https://openalex.org/C175114707","wikidata":"https://www.wikidata.org/wiki/Q408483","display_name":"DNA ligase","level":3,"score":0.4666421711444855},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.4465816915035248},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32010316848754883},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2706475555896759},{"id":"https://openalex.org/C25602115","wikidata":"https://www.wikidata.org/wiki/Q407111","display_name":"Ubiquitin","level":3,"score":0.26376014947891235},{"id":"https://openalex.org/C54458228","wikidata":"https://www.wikidata.org/wiki/Q237218","display_name":"RNA splicing","level":4,"score":0.23694825172424316},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0951848030090332},{"id":"https://openalex.org/C67705224","wikidata":"https://www.wikidata.org/wiki/Q11053","display_name":"RNA","level":3,"score":0.07599180936813354}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008025","descriptor_name":"Ligases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008025","descriptor_name":"Ligases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008025","descriptor_name":"Ligases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008025","descriptor_name":"Ligases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008025","descriptor_name":"Ligases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008025","descriptor_name":"Ligases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010744","descriptor_name":"Phosphoric Monoester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010744","descriptor_name":"Phosphoric Monoester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010744","descriptor_name":"Phosphoric Monoester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010744","descriptor_name":"Phosphoric Monoester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010744","descriptor_name":"Phosphoric Monoester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010744","descriptor_name":"Phosphoric Monoester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020033","descriptor_name":"Protein Isoforms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020033","descriptor_name":"Protein Isoforms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020033","descriptor_name":"Protein Isoforms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020033","descriptor_name":"Protein Isoforms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020033","descriptor_name":"Protein Isoforms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020033","descriptor_name":"Protein Isoforms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054562","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054562","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054562","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054562","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054562","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054562","descriptor_name":"Protein Tyrosine Phosphatase, Non-Receptor Type 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.3c01600","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01600","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01600","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38282538","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38282538","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10865347","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10865347","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10865347/pdf/ci3c01600.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01600","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01600","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01600","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.8100000023841858,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G1364868472","display_name":null,"funder_award_id":"2018-05973","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G1967882709","display_name":null,"funder_award_id":"734749","funder_id":"https://openalex.org/F4320338438","funder_display_name":"HORIZON EUROPE Marie Sklodowska-Curie Actions"},{"id":"https://openalex.org/G3321450376","display_name":null,"funder_award_id":"05973","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G3631573628","display_name":null,"funder_award_id":"2018-05973","funder_id":"https://openalex.org/F4320321040","funder_display_name":"National Science Council"},{"id":"https://openalex.org/G3734935777","display_name":null,"funder_award_id":"21-1447-Pj","funder_id":"https://openalex.org/F4320321491","funder_display_name":"Cancerfonden"},{"id":"https://openalex.org/G4098624764","display_name":null,"funder_award_id":"2019-3684","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G4527518666","display_name":null,"funder_award_id":"2019-02205","funder_id":"https://openalex.org/F4320321030","funder_display_name":"VINNOVA"},{"id":"https://openalex.org/G6569737522","display_name":null,"funder_award_id":"21-1447-Pj","funder_id":"https://openalex.org/F4320313607","funder_display_name":"Swedish Cancer Foundation"},{"id":"https://openalex.org/G712881263","display_name":null,"funder_award_id":"2018-","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"}],"funders":[{"id":"https://openalex.org/F4320313607","display_name":"Swedish Cancer Foundation","ror":null},{"id":"https://openalex.org/F4320318524","display_name":"Sven och Lilly Lawskis Fond f\u00f6r Naturvetenskaplig Forskning","ror":null},{"id":"https://openalex.org/F4320321030","display_name":"VINNOVA","ror":"https://ror.org/01kd5m353"},{"id":"https://openalex.org/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"},{"id":"https://openalex.org/F4320321491","display_name":"Cancerfonden","ror":"https://ror.org/0527jb766"},{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"},{"id":"https://openalex.org/F4320323421","display_name":"G\u00f6teborgs Universitet","ror":"https://ror.org/01tm6cn81"},{"id":"https://openalex.org/F4320335047","display_name":"Sahlgrenska Akademin","ror":"https://ror.org/01tm6cn81"},{"id":"https://openalex.org/F4320338438","display_name":"HORIZON EUROPE Marie Sklodowska-Curie Actions","ror":null}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4391321887.pdf"},"referenced_works_count":82,"referenced_works":["https://openalex.org/W1546139069","https://openalex.org/W1553375567","https://openalex.org/W1807129303","https://openalex.org/W1810694562","https://openalex.org/W1964184380","https://openalex.org/W1965378620","https://openalex.org/W1967883750","https://openalex.org/W1970090817","https://openalex.org/W1970103851","https://openalex.org/W1974961331","https://openalex.org/W1976499671","https://openalex.org/W1981368803","https://openalex.org/W1981551685","https://openalex.org/W1982952953","https://openalex.org/W1986986500","https://openalex.org/W1989060947","https://openalex.org/W1990724722","https://openalex.org/W2000770615","https://openalex.org/W2001229936","https://openalex.org/W2005008560","https://openalex.org/W2017835622","https://openalex.org/W2027423337","https://openalex.org/W2031168104","https://openalex.org/W2035092698","https://openalex.org/W2035687084","https://openalex.org/W2055862169","https://openalex.org/W2057477511","https://openalex.org/W2058363175","https://openalex.org/W2064298888","https://openalex.org/W2065838297","https://openalex.org/W2066451762","https://openalex.org/W2067174909","https://openalex.org/W2074746524","https://openalex.org/W2076790509","https://openalex.org/W2081294646","https://openalex.org/W2086634221","https://openalex.org/W2092157292","https://openalex.org/W2096747776","https://openalex.org/W2106140689","https://openalex.org/W2106383417","https://openalex.org/W2118960787","https://openalex.org/W2129153475","https://openalex.org/W2136805944","https://openalex.org/W2137559379","https://openalex.org/W2145154167","https://openalex.org/W2146411229","https://openalex.org/W2150697053","https://openalex.org/W2151460035","https://openalex.org/W2152997175","https://openalex.org/W2153228625","https://openalex.org/W2153983456","https://openalex.org/W2154019529","https://openalex.org/W2156556259","https://openalex.org/W2156763911","https://openalex.org/W2171249995","https://openalex.org/W2337989832","https://openalex.org/W2346305089","https://openalex.org/W2404280981","https://openalex.org/W2473888065","https://openalex.org/W2514674691","https://openalex.org/W2612056514","https://openalex.org/W2615136515","https://openalex.org/W2791942475","https://openalex.org/W2883231068","https://openalex.org/W2903908037","https://openalex.org/W2962926159","https://openalex.org/W3015438624","https://openalex.org/W3017082821","https://openalex.org/W3027308092","https://openalex.org/W3111877653","https://openalex.org/W3167019654","https://openalex.org/W3175938666","https://openalex.org/W3198283541","https://openalex.org/W3216931834","https://openalex.org/W4206516506","https://openalex.org/W4210266628","https://openalex.org/W4220787128","https://openalex.org/W4225896289","https://openalex.org/W4282944133","https://openalex.org/W4290949616","https://openalex.org/W4311502365","https://openalex.org/W4388579589"],"related_works":["https://openalex.org/W2194798646","https://openalex.org/W2061267751","https://openalex.org/W3024071240","https://openalex.org/W2030780771","https://openalex.org/W30468885","https://openalex.org/W2072699434","https://openalex.org/W2044778536","https://openalex.org/W4244262639","https://openalex.org/W1995054388","https://openalex.org/W2009062388"],"abstract_inverted_index":{"Inositol-requiring":[0],"enzyme":[1],"1":[2,54],"(IRE1)":[3],"is":[4,9,58,100,230],"a":[5,12,47,144,206],"transmembrane":[6],"sensor":[7],"that":[8],"part":[10],"of":[11,14,31,46,74,85,98,107,146,179,191,196,209,222,227],"trio":[13],"sensors":[15],"responsible":[16],"for":[17],"controlling":[18],"the":[19,24,29,37,44,61,72,75,83,103,119,132,136,140,162,173,180,188,194,199,210,218,223,233],"unfolded":[20,32],"protein":[21,53],"response":[22],"within":[23],"endoplasmic":[25],"reticulum":[26],"(ER).":[27],"Upon":[28],"accumulation":[30],"or":[33],"misfolded":[34],"proteins":[35],"in":[36,71,88,148,193],"ER,":[38],"IRE1":[39],"becomes":[40],"activated":[41],"and":[42,105,113,123,159,168,177],"initiates":[43],"cleavage":[45,57],"26-nucleotide":[48],"intron":[49],"from":[50,202],"human":[51],"X-box-containing":[52],"(XBP1).":[55],"The":[56,79,95],"mediated":[59,231],"by":[60,102,118,134,232],"RtcB":[62,99,141,158],"ligase":[63,142],"enzyme,":[64],"which":[65,115,135,229],"splices":[66],"together":[67],"two":[68],"exons,":[69],"resulting":[70],"formation":[73],"spliced":[76],"isoform":[77,81],"XBP1s.":[78],"XBP1s":[80],"activates":[82,139],"transcription":[84],"genes":[86],"involved":[87],"ER-associated":[89],"degradation":[90],"to":[91,205],"maintain":[92],"cellular":[93],"homeostasis.":[94],"catalytic":[96],"activity":[97],"controlled":[101],"phosphorylation":[104],"dephosphorylation":[106,224],"three":[108],"tyrosine":[109,121],"residues":[110,156,175],"(Y306,":[111],"Y316,":[112],"Y475),":[114],"are":[116],"regulated":[117],"ABL1":[120],"kinase":[122],"PTP1B":[124,137,234],"phosphatase,":[125],"respectively.":[126],"This":[127],"study":[128],"focuses":[129],"on":[130],"investigating":[131],"mechanism":[133,226],"phosphatase":[138],"using":[143],"range":[145],"advanced":[147],"silico":[149],"methods.":[150],"Protein-protein":[151],"docking":[152],"identified":[153],"key":[154],"interacting":[155],"between":[157],"PTP1B.":[160,182],"Notably,":[161],"phosphorylated":[163],"Tyr306":[164],"formed":[165],"hydrogen":[166],"bonds":[167],"salt":[169],"bridge":[170],"interactions":[171],"with":[172],"\"gatekeeper\"":[174],"Arg47":[176],"Lys120":[178],"inactive":[181],"Classical":[183],"molecular":[184],"dynamics":[185],"simulation":[186],"emphasized":[187],"crucial":[189],"role":[190],"Asp181":[192],"activation":[195],"PTP1B,":[197],"driving":[198],"conformational":[200],"change":[201],"an":[203],"open":[204],"closed":[207],"state":[208],"WPD-loop.":[211],"Furthermore,":[212],"QM/MM-MD":[213],"simulations":[214],"provided":[215],"insights":[216],"into":[217],"free":[219],"energy":[220],"landscape":[221],"reaction":[225],"RtcB,":[228],"phosphatase.":[235]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2024-01-30T00:00:00"}