{"id":"https://openalex.org/W4210801859","doi":"https://doi.org/10.1021/acs.jcim.1c01326","title":"Characterization of an Allosteric Pocket in Zika Virus NS2B-NS3 Protease","display_name":"Characterization of an Allosteric Pocket in Zika Virus NS2B-NS3 Protease","publication_year":2022,"publication_date":"2022-02-07","ids":{"openalex":"https://openalex.org/W4210801859","doi":"https://doi.org/10.1021/acs.jcim.1c01326","pmid":"https://pubmed.ncbi.nlm.nih.gov/35128923"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01326","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01326","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088350124","display_name":"Nai\u00e1 Por\u00e3 Santos","orcid":null},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Nai\u00e1 Por\u00e3 Santos","raw_affiliation_strings":["Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"affiliations":[{"raw_affiliation_string":"Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018426427","display_name":"Lucianna Helene Santos","orcid":"https://orcid.org/0000-0002-6910-0697"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Lucianna Helene Santos","raw_affiliation_strings":["Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"affiliations":[{"raw_affiliation_string":"Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017863285","display_name":"Mariana T. Q. de Magalh\u00e3es","orcid":"https://orcid.org/0000-0003-4912-0233"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Mariana Torquato Quezado de Magalh\u00e3es","raw_affiliation_strings":["Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"affiliations":[{"raw_affiliation_string":"Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071446370","display_name":"Jian Lei","orcid":"https://orcid.org/0000-0001-9326-0554"},"institutions":[{"id":"https://openalex.org/I9341345","display_name":"University of L\u00fcbeck","ror":"https://ror.org/00t3r8h32","country_code":"DE","type":"education","lineage":["https://openalex.org/I9341345"]},{"id":"https://openalex.org/I4210115305","display_name":"German Center for Infection Research","ror":"https://ror.org/028s4q594","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210115305","https://openalex.org/I4405256427"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jian Lei","raw_affiliation_strings":["German Center for Infection Research (DZIF), Hamburg-L\u00fcbeck-Borstel-Riems Site, University of L\u00fcbeck, L\u00fcbeck 23562, Germany","Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of L\u00fcbeck, Ratzeburger Allee 160, L\u00fcbeck 23562, Germany"],"affiliations":[{"raw_affiliation_string":"German Center for Infection Research (DZIF), Hamburg-L\u00fcbeck-Borstel-Riems Site, University of L\u00fcbeck, L\u00fcbeck 23562, Germany","institution_ids":["https://openalex.org/I4210115305","https://openalex.org/I9341345"]},{"raw_affiliation_string":"Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of L\u00fcbeck, Ratzeburger Allee 160, L\u00fcbeck 23562, Germany","institution_ids":["https://openalex.org/I9341345"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045562414","display_name":"Rolf Hilgenfeld","orcid":"https://orcid.org/0000-0001-8850-2977"},"institutions":[{"id":"https://openalex.org/I9341345","display_name":"University of L\u00fcbeck","ror":"https://ror.org/00t3r8h32","country_code":"DE","type":"education","lineage":["https://openalex.org/I9341345"]},{"id":"https://openalex.org/I4210115305","display_name":"German Center for Infection Research","ror":"https://ror.org/028s4q594","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210115305","https://openalex.org/I4405256427"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rolf Hilgenfeld","raw_affiliation_strings":["German Center for Infection Research (DZIF), Hamburg-L\u00fcbeck-Borstel-Riems Site, University of L\u00fcbeck, L\u00fcbeck 23562, Germany","Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of L\u00fcbeck, Ratzeburger Allee 160, L\u00fcbeck 23562, Germany"],"affiliations":[{"raw_affiliation_string":"German Center for Infection Research (DZIF), Hamburg-L\u00fcbeck-Borstel-Riems Site, University of L\u00fcbeck, L\u00fcbeck 23562, Germany","institution_ids":["https://openalex.org/I4210115305","https://openalex.org/I9341345"]},{"raw_affiliation_string":"Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of L\u00fcbeck, Ratzeburger Allee 160, L\u00fcbeck 23562, Germany","institution_ids":["https://openalex.org/I9341345"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057144159","display_name":"Rafaela Salgado Ferreira","orcid":"https://orcid.org/0000-0003-3324-0601"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Rafaela Salgado Ferreira","raw_affiliation_strings":["Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"affiliations":[{"raw_affiliation_string":"Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006296542","display_name":"Lucas Bleicher","orcid":"https://orcid.org/0000-0001-7121-4952"},"institutions":[{"id":"https://openalex.org/I110200422","display_name":"Universidade Federal de Minas Gerais","ror":"https://ror.org/0176yjw32","country_code":"BR","type":"education","lineage":["https://openalex.org/I110200422"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Lucas Bleicher","raw_affiliation_strings":["Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil"],"affiliations":[{"raw_affiliation_string":"Biochemistry and Immunology Department, Biological Sciences Institute, Federal University of Minas Gerais (UFMG), Avenida Ant\u00f4nio Carlos 6627, Belo Horizonte, Minas Gerais 31270-901, Brazil","institution_ids":["https://openalex.org/I110200422"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5006296542","https://openalex.org/A5057144159"],"corresponding_institution_ids":["https://openalex.org/I110200422"],"apc_list":null,"apc_paid":null,"fwci":2.9928,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.90682855,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"62","issue":"4","first_page":"945","last_page":"957"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10166","display_name":"Mosquito-borne diseases and control","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10166","display_name":"Mosquito-borne diseases and control","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10091","display_name":"Malaria Research and Control","score":0.9811999797821045,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12134","display_name":"Insect symbiosis and bacterial influences","score":0.9550999999046326,"subfield":{"id":"https://openalex.org/subfields/1109","display_name":"Insect Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.9291669130325317},{"id":"https://openalex.org/keywords/ns3","display_name":"NS3","score":0.8708487749099731},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.7041534185409546},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.7003327012062073},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6095970273017883},{"id":"https://openalex.org/keywords/mutant","display_name":"Mutant","score":0.5024161338806152},{"id":"https://openalex.org/keywords/zika-virus","display_name":"Zika virus","score":0.4990813732147217},{"id":"https://openalex.org/keywords/dengue-virus","display_name":"Dengue virus","score":0.4971356689929962},{"id":"https://openalex.org/keywords/flavivirus","display_name":"Flavivirus","score":0.4917507469654083},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.4411516785621643},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4107819199562073},{"id":"https://openalex.org/keywords/residue","display_name":"Residue (chemistry)","score":0.41004762053489685},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.40047869086265564},{"id":"https://openalex.org/keywords/virus","display_name":"Virus","score":0.39771634340286255},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.32184016704559326}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.9291669130325317},{"id":"https://openalex.org/C132379496","wikidata":"https://www.wikidata.org/wiki/Q83141645","display_name":"NS3","level":4,"score":0.8708487749099731},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.7041534185409546},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.7003327012062073},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6095970273017883},{"id":"https://openalex.org/C143065580","wikidata":"https://www.wikidata.org/wiki/Q3285695","display_name":"Mutant","level":3,"score":0.5024161338806152},{"id":"https://openalex.org/C2777053367","wikidata":"https://www.wikidata.org/wiki/Q202864","display_name":"Zika virus","level":3,"score":0.4990813732147217},{"id":"https://openalex.org/C2779635636","wikidata":"https://www.wikidata.org/wiki/Q476209","display_name":"Dengue virus","level":3,"score":0.4971356689929962},{"id":"https://openalex.org/C2780568436","wikidata":"https://www.wikidata.org/wiki/Q1165479","display_name":"Flavivirus","level":3,"score":0.4917507469654083},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.4411516785621643},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4107819199562073},{"id":"https://openalex.org/C2781338088","wikidata":"https://www.wikidata.org/wiki/Q903495","display_name":"Residue (chemistry)","level":2,"score":0.41004762053489685},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.40047869086265564},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.39771634340286255},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32184016704559326},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000071244","descriptor_name":"Zika Virus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000071244","descriptor_name":"Zika Virus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000071244","descriptor_name":"Zika Virus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000085242","descriptor_name":"Viral Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010447","descriptor_name":"Peptide Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010447","descriptor_name":"Peptide Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010447","descriptor_name":"Peptide Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012697","descriptor_name":"Serine Endopeptidases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014764","descriptor_name":"Viral Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014764","descriptor_name":"Viral Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014764","descriptor_name":"Viral Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043583","descriptor_name":"Nucleoside-Triphosphatase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D053487","descriptor_name":"DEAD-box RNA Helicases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.1c01326","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01326","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35128923","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35128923","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.4300000071525574,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G1283338780","display_name":null,"funder_award_id":"306606/2017-8","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G2170506099","display_name":null,"funder_award_id":"PPM-00342-16","funder_id":"https://openalex.org/F4320322980","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais"},{"id":"https://openalex.org/G4420547349","display_name":null,"funder_award_id":"51/2013","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G4971918428","display_name":null,"funder_award_id":"REDE-00140-16","funder_id":"https://openalex.org/F4320322980","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais"},{"id":"https://openalex.org/G5859020988","display_name":null,"funder_award_id":"001","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"}],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320322980","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Minas Gerais","ror":"https://ror.org/00nc55f03"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W1558143285","https://openalex.org/W1966647726","https://openalex.org/W1971421925","https://openalex.org/W1971937094","https://openalex.org/W1973619678","https://openalex.org/W1975120587","https://openalex.org/W1976499671","https://openalex.org/W1993177346","https://openalex.org/W1994981335","https://openalex.org/W1996386189","https://openalex.org/W2014574246","https://openalex.org/W2017001642","https://openalex.org/W2029667189","https://openalex.org/W2030439521","https://openalex.org/W2041674831","https://openalex.org/W2053992388","https://openalex.org/W2062391972","https://openalex.org/W2066672837","https://openalex.org/W2067174909","https://openalex.org/W2078250280","https://openalex.org/W2090264443","https://openalex.org/W2106140689","https://openalex.org/W2114243488","https://openalex.org/W2130479394","https://openalex.org/W2132629607","https://openalex.org/W2137450588","https://openalex.org/W2144391203","https://openalex.org/W2146237016","https://openalex.org/W2149655632","https://openalex.org/W2154319440","https://openalex.org/W2168240189","https://openalex.org/W2170905988","https://openalex.org/W2181356980","https://openalex.org/W2332712348","https://openalex.org/W2339391272","https://openalex.org/W2404280981","https://openalex.org/W2474204065","https://openalex.org/W2486096428","https://openalex.org/W2551233461","https://openalex.org/W2560238333","https://openalex.org/W2564044205","https://openalex.org/W2574250337","https://openalex.org/W2599106016","https://openalex.org/W2609127248","https://openalex.org/W2620295310","https://openalex.org/W2725403905","https://openalex.org/W2731784911","https://openalex.org/W2760364797","https://openalex.org/W2792954732","https://openalex.org/W2793438574","https://openalex.org/W2806572399","https://openalex.org/W2897422737","https://openalex.org/W2942104049","https://openalex.org/W2953085789","https://openalex.org/W2991088322","https://openalex.org/W2997765801","https://openalex.org/W3000115619","https://openalex.org/W3033866687","https://openalex.org/W3082172843","https://openalex.org/W3090994186","https://openalex.org/W3092021059","https://openalex.org/W3125756628","https://openalex.org/W3130386212","https://openalex.org/W3175083522"],"related_works":["https://openalex.org/W2170672422","https://openalex.org/W2776626262","https://openalex.org/W2165010374","https://openalex.org/W2945300448","https://openalex.org/W2971491215","https://openalex.org/W2909911222","https://openalex.org/W2498864382","https://openalex.org/W3147717952","https://openalex.org/W2741413051","https://openalex.org/W2225720201"],"abstract_inverted_index":{"The":[0],"NS2B-NS3":[1],"protease":[2,55],"from":[3],"Zika":[4],"virus":[5,81],"(ZIKV":[6],"NS2B-NS3pro)":[7],"cleaves":[8],"the":[9,24,48,74,79,87,92,104,110,114,127,137,151,163,166,171,177,184,209,217,224],"viral":[10],"polyprotein,":[11],"being":[12],"essential":[13],"for":[14,59,78,201],"its":[15],"replication":[16],"and":[17,113,135,143,157,192,213,223],"a":[18,65],"therapeutic":[19],"target.":[20],"Inhibitors":[21],"that":[22,145],"target":[23],"active":[25,105,115,226],"site":[26,116],"of":[27,50,89,129,140,165,170,179,186],"ZIKV":[28,70,141,206],"NS2B-NS3pro":[29,142],"have":[30,37],"been":[31],"developed,":[32],"but":[33],"they":[34,100],"tend":[35],"to":[36,42,73,103],"unfavorable":[38],"pharmacokinetic":[39],"properties":[40],"due":[41],"their":[43],"highly":[44],"positive":[45],"charge.":[46],"Thus,":[47],"characterization":[49],"allosteric":[51,67,131,203],"sites":[52],"in":[53,69,98,188,205,208],"this":[54,130,146,221],"provides":[56],"new":[57,66],"strategies":[58],"inhibitor":[60],"development.":[61],"Here,":[62],"we":[63,133],"characterized":[64],"pocket":[68,204],"NS2B-NS3pro,":[71,207],"analogous":[72],"one":[75],"previously":[76],"described":[77],"dengue":[80],"protease.":[82],"Molecular":[83],"dynamics":[84],"simulations":[85],"indicate":[86],"presence":[88],"cavities":[90],"around":[91,211],"residue":[93,111],"Ala125,":[94,212],"sampling":[95],"protein":[96,173],"conformations":[97],"which":[99,159],"are":[101],"connected":[102],"site.":[106,227],"This":[107],"link":[108],"between":[109,220],"Ala125":[112],"residues":[117],"was":[118],"reinforced":[119],"by":[120,150,176],"correlation":[121],"network":[122],"analysis.":[123],"To":[124],"experimentally":[125],"verify":[126],"existence":[128],"mechanism,":[132],"expressed":[134],"purified":[136],"Ala125Cys":[138],"mutant":[139,172],"demonstrated":[144],"variant":[147],"is":[148,174],"inhibited":[149],"thiol-containing":[152],"chemical":[153],"probes":[154],"5,5'-dithiobis-(2-nitrobenzoic":[155],"acid)":[156],"aldrithiol,":[158],"do":[160],"not":[161],"affect":[162],"activity":[164],"wild-type":[167],"protein.":[168],"Inhibition":[169],"reversed":[175],"addition":[178],"strong":[180],"reducing":[181],"agents,":[182],"supporting":[183],"involvement":[185],"Cys125":[187],"covalent":[189],"bond":[190],"formation":[191],"enzyme":[193,225],"inhibition.":[194],"Together,":[195],"our":[196],"results":[197],"provide":[198],"experimental":[199],"evidence":[200],"an":[202],"region":[210,222],"computational":[214],"insights":[215],"on":[216],"structural":[218],"connection":[219]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2}],"updated_date":"2026-03-14T08:43:22.919905","created_date":"2025-10-10T00:00:00"}