{"id":"https://openalex.org/W2590248011","doi":"https://doi.org/10.1021/acs.jcim.6b00536","title":"Investigation of Ionization Pattern of the Adjacent Acidic Residues in the DXDXE Motif of GH-18 Chitinases Using Theoretical p<i>K</i><sub>a</sub> Calculations","display_name":"Investigation of Ionization Pattern of the Adjacent Acidic Residues in the DXDXE Motif of GH-18 Chitinases Using Theoretical p<i>K</i><sub>a</sub> Calculations","publication_year":2017,"publication_date":"2017-02-23","ids":{"openalex":"https://openalex.org/W2590248011","doi":"https://doi.org/10.1021/acs.jcim.6b00536","mag":"2590248011","pmid":"https://pubmed.ncbi.nlm.nih.gov/28230366"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00536","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00536","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/A5066913739","display_name":"Piyanat Meekrathok","orcid":"https://orcid.org/0000-0003-3566-1231"},"institutions":[{"id":"https://openalex.org/I82475049","display_name":"Suranaree University of Technology","ror":"https://ror.org/05sgb8g78","country_code":"TH","type":"education","lineage":["https://openalex.org/I82475049"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"Piyanat Meekrathok","raw_affiliation_strings":["Biochemistry-Electrochemistry\rResearch Group and School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biochemistry-Electrochemistry\rResearch Group and School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand","institution_ids":["https://openalex.org/I82475049"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057978306","display_name":"Predrag Kuki\u0107","orcid":"https://orcid.org/0000-0002-0597-8927"},"institutions":[{"id":"https://openalex.org/I100930933","display_name":"University College Dublin","ror":"https://ror.org/05m7pjf47","country_code":"IE","type":"education","lineage":["https://openalex.org/I100930933"]}],"countries":["IE"],"is_corresponding":false,"raw_author_name":"Predrag Kukic","raw_affiliation_strings":["School\rof Biomolecular and Biomedical Science, University College Dublin, Belfield, Dublin 4, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School\rof Biomolecular and Biomedical Science, University College Dublin, Belfield, Dublin 4, Ireland","institution_ids":["https://openalex.org/I100930933"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082362785","display_name":"Jens Erik Nielsen","orcid":"https://orcid.org/0000-0002-2831-7718"},"institutions":[{"id":"https://openalex.org/I100930933","display_name":"University College Dublin","ror":"https://ror.org/05m7pjf47","country_code":"IE","type":"education","lineage":["https://openalex.org/I100930933"]}],"countries":["IE"],"is_corresponding":false,"raw_author_name":"Jens Erik Nielsen","raw_affiliation_strings":["School\rof Biomolecular and Biomedical Science, University College Dublin, Belfield, Dublin 4, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School\rof Biomolecular and Biomedical Science, University College Dublin, Belfield, Dublin 4, Ireland","institution_ids":["https://openalex.org/I100930933"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010991829","display_name":"Wipa Suginta","orcid":"https://orcid.org/0000-0001-5927-7192"},"institutions":[{"id":"https://openalex.org/I82475049","display_name":"Suranaree University of Technology","ror":"https://ror.org/05sgb8g78","country_code":"TH","type":"education","lineage":["https://openalex.org/I82475049"]}],"countries":["TH"],"is_corresponding":true,"raw_author_name":"Wipa Suginta","raw_affiliation_strings":["Biochemistry-Electrochemistry\rResearch Group and School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand","Centre\rof Excellence in Advanced Functional Materials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand"],"raw_orcid":"https://orcid.org/0000-0001-5927-7192","affiliations":[{"raw_affiliation_string":"Biochemistry-Electrochemistry\rResearch Group and School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand","institution_ids":["https://openalex.org/I82475049"]},{"raw_affiliation_string":"Centre\rof Excellence in Advanced Functional Materials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand","institution_ids":["https://openalex.org/I82475049"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5010991829"],"corresponding_institution_ids":["https://openalex.org/I82475049"],"apc_list":null,"apc_paid":null,"fwci":0.507,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.6183984,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"57","issue":"3","first_page":"572","last_page":"583"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12683","display_name":"Studies on Chitinases and Chitosanases","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T12683","display_name":"Studies on Chitinases and Chitosanases","score":0.9997000098228455,"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/T10212","display_name":"Electrochemical sensors and biosensors","score":0.9919999837875366,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.9599999785423279,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/motif","display_name":"Motif (music)","score":0.8513242602348328},{"id":"https://openalex.org/keywords/ionization","display_name":"Ionization","score":0.5770918130874634},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.48271462321281433},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3472365736961365},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.34360218048095703},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19680839776992798},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1877155601978302},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.11065971851348877}],"concepts":[{"id":"https://openalex.org/C32276052","wikidata":"https://www.wikidata.org/wiki/Q908349","display_name":"Motif (music)","level":2,"score":0.8513242602348328},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.5770918130874634},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48271462321281433},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3472365736961365},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.34360218048095703},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19680839776992798},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1877155601978302},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.11065971851348877},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002688","descriptor_name":"Chitinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002688","descriptor_name":"Chitinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002688","descriptor_name":"Chitinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002688","descriptor_name":"Chitinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002688","descriptor_name":"Chitinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002688","descriptor_name":"Chitinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006863","descriptor_name":"Hydrogen-Ion Concentration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006863","descriptor_name":"Hydrogen-Ion Concentration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006863","descriptor_name":"Hydrogen-Ion Concentration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020816","descriptor_name":"Amino Acid Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020816","descriptor_name":"Amino Acid Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020816","descriptor_name":"Amino Acid Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00536","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00536","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:28230366","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28230366","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":0.75,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G11013269","display_name":null,"funder_award_id":"BRG578001","funder_id":"https://openalex.org/F4320322614","funder_display_name":"Thailand Research Fund"},{"id":"https://openalex.org/G1265110292","display_name":"Improving theoretical descriptions of protein electrostatics for drug and enzyme design using extreme mutagenesis experiments","funder_award_id":"08/RFP/BIC1140","funder_id":"https://openalex.org/F4320320847","funder_display_name":"Science Foundation Ireland"},{"id":"https://openalex.org/G1702956936","display_name":"Towards an understanding of enzyme catalysis: a multidisciplinary informatics-based approach","funder_award_id":"04/YI.1/M537","funder_id":"https://openalex.org/F4320320847","funder_display_name":"Science Foundation Ireland"},{"id":"https://openalex.org/G2209674360","display_name":null,"funder_award_id":"PHD/0084/2550","funder_id":"https://openalex.org/F4320322614","funder_display_name":"Thailand Research Fund"},{"id":"https://openalex.org/G5455419709","display_name":null,"funder_award_id":"PHD/0084/2550","funder_id":"https://openalex.org/F4320322574","funder_display_name":"Suranaree University of Technology"},{"id":"https://openalex.org/G7418902393","display_name":null,"funder_award_id":"BRG578001","funder_id":"https://openalex.org/F4320322574","funder_display_name":"Suranaree University of Technology"}],"funders":[{"id":"https://openalex.org/F4320320847","display_name":"Science Foundation Ireland","ror":"https://ror.org/0271asj38"},{"id":"https://openalex.org/F4320322574","display_name":"Suranaree University of Technology","ror":"https://ror.org/05sgb8g78"},{"id":"https://openalex.org/F4320322614","display_name":"Thailand Research Fund","ror":"https://ror.org/03gd1bh37"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W91328212","https://openalex.org/W860297650","https://openalex.org/W1508902372","https://openalex.org/W1673140692","https://openalex.org/W1780849736","https://openalex.org/W1969015820","https://openalex.org/W1972810724","https://openalex.org/W1978634300","https://openalex.org/W1983790404","https://openalex.org/W1987250042","https://openalex.org/W1997663107","https://openalex.org/W1998486888","https://openalex.org/W2006482151","https://openalex.org/W2013407003","https://openalex.org/W2014936174","https://openalex.org/W2041189078","https://openalex.org/W2047785042","https://openalex.org/W2049704184","https://openalex.org/W2055968806","https://openalex.org/W2058120274","https://openalex.org/W2060059149","https://openalex.org/W2062428389","https://openalex.org/W2070695325","https://openalex.org/W2072144575","https://openalex.org/W2076052882","https://openalex.org/W2079849516","https://openalex.org/W2081771568","https://openalex.org/W2082582948","https://openalex.org/W2098303032","https://openalex.org/W2100770944","https://openalex.org/W2103536061","https://openalex.org/W2107368146","https://openalex.org/W2109293107","https://openalex.org/W2111130426","https://openalex.org/W2112185869","https://openalex.org/W2113376388","https://openalex.org/W2114367386","https://openalex.org/W2114788392","https://openalex.org/W2114968071","https://openalex.org/W2123199112","https://openalex.org/W2127116852","https://openalex.org/W2129144026","https://openalex.org/W2130479394","https://openalex.org/W2132717858","https://openalex.org/W2133534625","https://openalex.org/W2133558724","https://openalex.org/W2144456776","https://openalex.org/W2148748115","https://openalex.org/W2149231093","https://openalex.org/W2152208548","https://openalex.org/W2155082155","https://openalex.org/W2164102332","https://openalex.org/W2172100516"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834"],"abstract_inverted_index":{"GH-18":[0,63,133,213],"chitinases":[1,93,134],"are":[2],"chitinolytic":[3],"enzymes,":[4],"primarily":[5],"responsible":[6],"for":[7,140,143,147,181],"the":[8,32,48,58,77,90,94,99,102,106,110,113,121,124,151,161,164,171,176,193,197,206],"recycling":[9],"of":[10,35,51,61,68,92,112,123,196,200,209],"insoluble":[11],"chitin":[12,36,210],"biomaterials.":[13],"These":[14],"enzymes":[15,70],"contain":[16],"three":[17],"invariant":[18],"acidic":[19],"active-site":[20],"residues":[21,52],"within":[22],"a":[23,28,40,43,85,129],"DXDXE":[24,59],"motif,":[25],"which":[26],"play":[27],"synergistic":[29],"role":[30],"in":[31,57,89,98,105,131,205],"catalytic":[33,165,207],"cycle":[34,208],"degradation.":[37],"We":[38],"employed":[39],"p":[41,83,127],"K":[42,84,128],"calculation":[44],"approach":[45],"to":[46,137,191],"approximate":[47],"protonation":[49],"states":[50],"D1,":[53,141,201],"D2,":[54,144,202],"and":[55,74,101,118,145,203],"E":[56,103,167,204],"motif":[60],"75":[62,132],"chitinases.":[64,183,214],"Theoretical":[65,82],"pH-activity":[66,80,177],"profiles":[67],"these":[69],"were":[71,135],"subsequently":[72],"constructed":[73],"compared":[75],"with":[76,175],"experimentally":[78],"determined":[79],"profiles.":[81],"data":[86],"indicate":[87],"that":[88,150],"majority":[91],"D1":[95],"side-chain":[96,104,115],"is":[97,116,168],"\u201cup\u201d":[100],"\u201cdown\u201d":[107],"position,":[108],"while":[109],"position":[111],"D2":[114],"versatile":[117],"depends":[119],"on":[120],"state":[122],"enzyme.":[125],"The":[126,184],"values":[130],"predicted":[136],"be":[138],"<0":[139],"8\u201313":[142],"6\u20139":[146],"E,":[148],"indicating":[149],"D1\u2013D2":[152],"pair":[153],"holds":[154],"exactly":[155],"one":[156],"net":[157],"negative":[158],"charge.":[159],"On":[160],"other":[162],"hand,":[163],"acid":[166],"protonated":[169],"over":[170],"active":[172],"pH-range,":[173],"agreeing":[174],"curves":[178],"reported":[179],"previously":[180],"most":[182],"results":[185],"obtained":[186],"from":[187],"this":[188],"study":[189],"help":[190],"elucidate":[192],"mechanistic":[194],"details":[195],"concerted":[198],"participation":[199],"hydrolysis":[211],"by":[212]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1}],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2017-03-03T00:00:00"}
