{"id":"https://openalex.org/W3138429599","doi":"https://doi.org/10.1002/prot.26191","title":"Histidine protonation states are key in the LigI catalytic reaction mechanism","display_name":"Histidine protonation states are key in the LigI catalytic reaction mechanism","publication_year":2021,"publication_date":"2021-07-28","ids":{"openalex":"https://openalex.org/W3138429599","doi":"https://doi.org/10.1002/prot.26191","mag":"3138429599","pmid":"https://pubmed.ncbi.nlm.nih.gov/34318530"},"language":"en","primary_location":{"id":"doi:10.1002/prot.26191","doi":"https://doi.org/10.1002/prot.26191","is_oa":true,"landing_page_url":"https://doi.org/10.1002/prot.26191","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/prot.26191","source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/prot.26191","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063169050","display_name":"Li Na Zhao","orcid":"https://orcid.org/0000-0001-6552-0929","observed_orcids":["https://orcid.org/0000-0001-6552-0929"]},"institutions":[{"id":"https://openalex.org/I187531555","display_name":"Lund University","ror":"https://ror.org/012a77v79","country_code":"SE","type":"education","lineage":["https://openalex.org/I187531555"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Li Na Zhao","raw_affiliation_strings":["Department of Clinical Sciences Lund University  Malm\u00f6 Sweden"],"raw_orcid":"https://orcid.org/0000-0001-6552-0929","affiliations":[{"raw_affiliation_string":"Department of Clinical Sciences Lund University  Malm\u00f6 Sweden","institution_ids":["https://openalex.org/I187531555"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007068952","display_name":"Dibyendu Mondal","orcid":"https://orcid.org/0000-0002-5047-6985","observed_orcids":["https://orcid.org/0000-0002-5047-6985"]},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dibyendu Mondal","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, California, USA"],"raw_orcid":"https://orcid.org/0000-0002-5047-6985","affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, California, USA","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007365792","display_name":"Weifeng Li","orcid":"https://orcid.org/0000-0002-0244-2908","observed_orcids":["https://orcid.org/0000-0002-0244-2908","https://orcid.org/0000-0003-4749-6798","https://orcid.org/0000-0002-9455-173X"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weifeng Li","raw_affiliation_strings":["School of Physics, Shandong University, Jinan, China"],"raw_orcid":"https://orcid.org/0000-0002-0244-2908","affiliations":[{"raw_affiliation_string":"School of Physics, Shandong University, Jinan, China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071286986","display_name":"Yuguang Mu","orcid":"https://orcid.org/0000-0002-2499-026X","observed_orcids":["https://orcid.org/0000-0002-2499-026X"]},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Yuguang Mu","raw_affiliation_strings":["School of Biological Sciences, Nanyang Technological University, Singapore, Singapore"],"raw_orcid":"https://orcid.org/0000-0002-2499-026X","affiliations":[{"raw_affiliation_string":"School of Biological Sciences, Nanyang Technological University, Singapore, Singapore","institution_ids":["https://openalex.org/I172675005"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055174616","display_name":"Philipp Kaldis","orcid":"https://orcid.org/0000-0002-7247-7591","observed_orcids":["https://orcid.org/0000-0002-7247-7591"]},"institutions":[{"id":"https://openalex.org/I187531555","display_name":"Lund University","ror":"https://ror.org/012a77v79","country_code":"SE","type":"education","lineage":["https://openalex.org/I187531555"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Philipp Kaldis","raw_affiliation_strings":["Department of Clinical Sciences Lund University  Malm\u00f6 Sweden"],"raw_orcid":"https://orcid.org/0000-0002-7247-7591","affiliations":[{"raw_affiliation_string":"Department of Clinical Sciences Lund University  Malm\u00f6 Sweden","institution_ids":["https://openalex.org/I187531555"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5055174616","https://openalex.org/A5063169050"],"corresponding_institution_ids":["https://openalex.org/I187531555"],"apc_list":{"value":3900,"currency":"USD","value_usd":3900},"apc_paid":{"value":3900,"currency":"USD","value_usd":3900},"fwci":0.198,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.32490181,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":95},"biblio":{"volume":"90","issue":"1","first_page":"123","last_page":"130"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.5195000171661377,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.5195000171661377,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11208","display_name":"Lignin and Wood Chemistry","score":0.3131999969482422,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/T10044","display_name":"Protein Structure and Dynamics","score":0.07689999788999557,"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/histidine-protonation-state","display_name":"histidine protonation state","score":0.7829999923706055},{"id":"https://openalex.org/keywords/enzyme-mechanism","display_name":"enzyme mechanism","score":0.7440000176429749},{"id":"https://openalex.org/keywords/lignin-degradation","display_name":"lignin degradation","score":0.878000020980835},{"id":"https://openalex.org/keywords/ph-effect-on-enzyme-activity","display_name":"pH-dependent enzyme activity","score":0.8330000042915344},{"id":"https://openalex.org/keywords/active-site-residues","display_name":"active site residues","score":0.7929999828338623}],"concepts":[{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.9347343444824219},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8249912858009338},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.7357009649276733},{"id":"https://openalex.org/C118629725","wikidata":"https://www.wikidata.org/wiki/Q2686738","display_name":"Deprotonation","level":3,"score":0.6916121244430542},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5733376145362854},{"id":"https://openalex.org/C2778460671","wikidata":"https://www.wikidata.org/wiki/Q485277","display_name":"Histidine","level":3,"score":0.5560045838356018},{"id":"https://openalex.org/C94412978","wikidata":"https://www.wikidata.org/wiki/Q103135","display_name":"Hydrolysis","level":2,"score":0.5548709034919739},{"id":"https://openalex.org/C2781052789","wikidata":"https://www.wikidata.org/wiki/Q184817","display_name":"Lignin","level":2,"score":0.4873100519180298},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.4735630750656128},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.47172537446022034},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.41684070229530334},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.38683584332466125},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.34854856133461},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.23650038242340088},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.21738195419311523},{"id":"https://openalex.org/C111368507","wikidata":"https://www.wikidata.org/wiki/Q43518","display_name":"Oceanography","level":1,"score":0.0},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006639","descriptor_name":"Histidine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006639","descriptor_name":"Histidine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008031","descriptor_name":"Lignin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008031","descriptor_name":"Lignin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1002/prot.26191","doi":"https://doi.org/10.1002/prot.26191","is_oa":true,"landing_page_url":"https://doi.org/10.1002/prot.26191","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/prot.26191","source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},{"id":"doi:10.22541/au.161558380.06272745/v1","doi":"https://doi.org/10.22541/au.161558380.06272745/v1","is_oa":true,"landing_page_url":"https://doi.org/10.22541/au.161558380.06272745/v1","pdf_url":"https://www.authorea.com/doi/pdf/10.22541/au.161558380.06272745","source":null,"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmid:34318530","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34318530","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,"listed_in":[],"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":"Proteins","raw_type":"Journal Article"},{"id":"pmh:oai:dr.ntu.edu.sg:10356/226552","doi":null,"is_oa":false,"landing_page_url":"https://hdl.handle.net/10356/226552","pdf_url":null,"source":{"id":"https://openalex.org/S4306402609","display_name":"DR-NTU (Nanyang Technological University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I172675005","host_organization_name":"Nanyang Technological University","host_organization_lineage":["https://openalex.org/I172675005"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Journal Article"},{"id":"pmh:oai:lup.lub.lu.se:0684bf80-c7f1-4407-8829-f77a70398fbc","doi":null,"is_oa":false,"landing_page_url":"https://lup.lub.lu.se/record/0684bf80-c7f1-4407-8829-f77a70398fbc","pdf_url":null,"source":{"id":"https://openalex.org/S4306400536","display_name":"Lund University Publications (Lund University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I187531555","host_organization_name":"Lund University","host_organization_lineage":["https://openalex.org/I187531555"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 0887-3585","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1002/prot.26191","doi":"https://doi.org/10.1002/prot.26191","is_oa":true,"landing_page_url":"https://doi.org/10.1002/prot.26191","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/prot.26191","source":{"id":"https://openalex.org/S121161810","display_name":"Proteins Structure Function and Bioinformatics","issn_l":"0887-3585","issn":["0887-3585","1097-0134"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.6700000166893005,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G3918735012","display_name":null,"funder_award_id":"IRC15-0067","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G492660439","display_name":null,"funder_award_id":"Dnr IRC15\u20100067","funder_id":"https://openalex.org/F4320320940","funder_display_name":"Stiftelsen f\u00f6r\u00a0Strategisk Forskning"},{"id":"https://openalex.org/G5263093510","display_name":null,"funder_award_id":"LU2020-0013","funder_id":"https://openalex.org/F4320322215","funder_display_name":"IngaBritt och Arne Lundbergs Forskningsstiftelse"},{"id":"https://openalex.org/G7629580587","display_name":"LUDC-IRC f\u00f6r individanpassad medicin i diabetes","funder_award_id":"IRC15-0067","funder_id":"https://openalex.org/F4320320940","funder_display_name":"Stiftelsen f\u00f6r\u00a0Strategisk Forskning"},{"id":"https://openalex.org/G8817567552","display_name":null,"funder_award_id":"Dnr IRC15-0067","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"}],"funders":[{"id":"https://openalex.org/F4320320696","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09"},{"id":"https://openalex.org/F4320320940","display_name":"Stiftelsen f\u00f6r\u00a0Strategisk Forskning","ror":"https://ror.org/044wr7g58"},{"id":"https://openalex.org/F4320321761","display_name":"Crafoordska Stiftelsen","ror":"https://ror.org/02hwwbr17"},{"id":"https://openalex.org/F4320321806","display_name":"Lunds Universitet","ror":"https://ror.org/012a77v79"},{"id":"https://openalex.org/F4320322215","display_name":"IngaBritt och Arne Lundbergs Forskningsstiftelse","ror":"https://ror.org/049zxm836"},{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"},{"id":"https://openalex.org/F4320335189","display_name":"Medicinska Fakulteten, Lunds Universitet","ror":"https://ror.org/012a77v79"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3138429599.pdf","grobid_xml":"https://content.openalex.org/works/W3138429599.grobid-xml"},"referenced_works_count":35,"referenced_works":["https://openalex.org/W1038527782","https://openalex.org/W1933639939","https://openalex.org/W1965612605","https://openalex.org/W1969466983","https://openalex.org/W1974167806","https://openalex.org/W2008918903","https://openalex.org/W2024872256","https://openalex.org/W2028046413","https://openalex.org/W2029430679","https://openalex.org/W2035830350","https://openalex.org/W2060229787","https://openalex.org/W2061058307","https://openalex.org/W2072067365","https://openalex.org/W2074387519","https://openalex.org/W2076412028","https://openalex.org/W2086786922","https://openalex.org/W2090127354","https://openalex.org/W2103767218","https://openalex.org/W2107029002","https://openalex.org/W2144757830","https://openalex.org/W2159435901","https://openalex.org/W2159689520","https://openalex.org/W2320858929","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2782590469","https://openalex.org/W2792422584","https://openalex.org/W2890335832","https://openalex.org/W2900116919","https://openalex.org/W2904201113","https://openalex.org/W2907073523","https://openalex.org/W2965845464","https://openalex.org/W2966833729","https://openalex.org/W3020911676","https://openalex.org/W6601409588"],"related_works":["https://openalex.org/W2072067365","https://openalex.org/W1038527782","https://openalex.org/W2048643339","https://openalex.org/W2033757306","https://openalex.org/W4236103600","https://openalex.org/W2168135385","https://openalex.org/W1527790485","https://openalex.org/W4251505944","https://openalex.org/W2117823188","https://openalex.org/W2073752561"],"abstract_inverted_index":{"Lignin":[0],"is":[1,100],"one":[2],"of":[3,17,23,41,47,66,80,131,141,145,157],"the":[4,15,21,39,48,55,58,67,78,81,88,96,104,116,122,132,138,142,146,155],"world's":[5],"most":[6],"abundant":[7],"organic":[8],"polymers,":[9],"and":[10,33,111,152],"2-pyrone-4,6-dicarboxylate":[11,18],"lactonase":[12],"(LigI)":[13],"catalyzes":[14],"hydrolysis":[16,98,156],"(PDC)":[19],"in":[20,38,154],"degradation":[22],"lignin.":[24],"The":[25],"pH":[26,49,76],"has":[27],"profound":[28],"effects":[29],"on":[30],"enzyme":[31],"catalysis":[32],"therefore":[34],"we":[35],"studied":[36],"this":[37],"context":[40],"LigI.":[42],"We":[43],"found":[44],"that":[45,95],"changes":[46,65],"mostly":[50],"affects":[51],"surface":[52],"residues,":[53],"while":[54],"residues":[56,149],"at":[57,115,121],"active":[59,106,147],"site":[60,107,124,148],"are":[61,113],"more":[62,101],"subject":[63],"to":[64],"surrounding":[68],"microenvironment.":[69],"In":[70],"accordance":[71],"with":[72],"this,":[73],"a":[74],"high":[75],"facilitates":[77],"deprotonation":[79],"substrate.":[82],"Detailed":[83],"free":[84],"energy":[85],"calculations":[86],"by":[87],"empirical":[89],"valence":[90],"bond":[91],"(EVB)":[92],"approach":[93],"revealed":[94],"overall":[97],"reaction":[99],"likely":[102],"when":[103],"three":[105],"histidines":[108],"(His31,":[109],"His33":[110,151],"His180)":[112],"protonated":[114],"\u025b":[117],"site,":[118],"however,":[119],"protonation":[120,143],"\u03b4":[123],"may":[125],"be":[126],"favored":[127],"during":[128],"specific":[129],"steps":[130],"reaction.":[133],"Our":[134],"studies":[135],"have":[136],"uncovered":[137],"determinant":[139],"role":[140],"state":[144],"His31,":[150],"His180":[153],"PDC.":[158]},"counts_by_year":[{"year":2022,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2021-03-29T00:00:00"}
