{"id":"https://openalex.org/W2987133734","doi":"https://doi.org/10.1021/acs.jcim.9b00691","title":"Catalytic Mechanism and Covalent Inhibition of UDP-<i>N</i>-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials","display_name":"Catalytic Mechanism and Covalent Inhibition of UDP-<i>N</i>-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials","publication_year":2019,"publication_date":"2019-11-12","ids":{"openalex":"https://openalex.org/W2987133734","doi":"https://doi.org/10.1021/acs.jcim.9b00691","mag":"2987133734","pmid":"https://pubmed.ncbi.nlm.nih.gov/31715096"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00691","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00691","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/A5045471222","display_name":"Levente M. Mihalovits","orcid":"https://orcid.org/0000-0003-1022-3294"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Levente M. Mihalovits","raw_affiliation_strings":["Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tud\u00f3sok k\u00f6r\u00fatja 2, Budapest 1117, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tud\u00f3sok k\u00f6r\u00fatja 2, Budapest 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078470424","display_name":"Gy\u00f6rgy G. Ferenczy","orcid":"https://orcid.org/0000-0002-5771-4616"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy G. Ferenczy","raw_affiliation_strings":["Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tud\u00f3sok k\u00f6r\u00fatja 2, Budapest 1117, Hungary"],"raw_orcid":"https://orcid.org/0000-0002-5771-4616","affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tud\u00f3sok k\u00f6r\u00fatja 2, Budapest 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022888378","display_name":"Gy\u00f6rgy M. Keser\u0171","orcid":"https://orcid.org/0000-0003-1039-7809"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":["Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tud\u00f3sok k\u00f6r\u00fatja 2, Budapest 1117, Hungary"],"raw_orcid":"https://orcid.org/0000-0003-1039-7809","affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tud\u00f3sok k\u00f6r\u00fatja 2, Budapest 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5022888378"],"corresponding_institution_ids":["https://openalex.org/I80251312"],"apc_list":null,"apc_paid":null,"fwci":2.5114,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.89828384,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"59","issue":"12","first_page":"5161","last_page":"5173"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10120","display_name":"Bacterial Genetics and Biotechnology","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10120","display_name":"Bacterial Genetics and Biotechnology","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10147","display_name":"Antibiotic Resistance in Bacteria","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1313","display_name":"Molecular Medicine"},"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.998199999332428,"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/mura","display_name":"Mura","score":0.8384414315223694},{"id":"https://openalex.org/keywords/transferase","display_name":"Transferase","score":0.7927846312522888},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.686465859413147},{"id":"https://openalex.org/keywords/covalent-bond","display_name":"Covalent bond","score":0.6626990437507629},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.47706687450408936},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.45518630743026733},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.42776575684547424},{"id":"https://openalex.org/keywords/substrate","display_name":"Substrate (aquarium)","score":0.42065027356147766},{"id":"https://openalex.org/keywords/reaction-coordinate","display_name":"Reaction coordinate","score":0.41232192516326904},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.3678934574127197},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.30919909477233887},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.27154362201690674},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1913139820098877},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.1416683793067932},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10061031579971313},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08468863368034363},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.06734845042228699}],"concepts":[{"id":"https://openalex.org/C2776147852","wikidata":"https://www.wikidata.org/wiki/Q6937160","display_name":"Mura","level":3,"score":0.8384414315223694},{"id":"https://openalex.org/C2776376580","wikidata":"https://www.wikidata.org/wiki/Q407355","display_name":"Transferase","level":3,"score":0.7927846312522888},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.686465859413147},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.6626990437507629},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.47706687450408936},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.45518630743026733},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.42776575684547424},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.42065027356147766},{"id":"https://openalex.org/C18553476","wikidata":"https://www.wikidata.org/wiki/Q1076414","display_name":"Reaction coordinate","level":2,"score":0.41232192516326904},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.3678934574127197},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.30919909477233887},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.27154362201690674},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1913139820098877},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.1416683793067932},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10061031579971313},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08468863368034363},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.06734845042228699},{"id":"https://openalex.org/C128019096","wikidata":"https://www.wikidata.org/wiki/Q83341","display_name":"Liquid-crystal display","level":2,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","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":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme 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":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019883","descriptor_name":"Alkyl and Aryl Transferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b00691","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00691","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:31715096","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31715096","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8399999737739563}],"awards":[{"id":"https://openalex.org/G1600040586","display_name":null,"funder_award_id":"P1-0208","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G2241766024","display_name":null,"funder_award_id":"K111862","funder_id":"https://openalex.org/F4320321994","funder_display_name":"Hungarian Scientific Research Fund"},{"id":"https://openalex.org/G8445182949","display_name":null,"funder_award_id":"N1-0068 (B)","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G8493301570","display_name":null,"funder_award_id":"SNN_17 125496","funder_id":"https://openalex.org/F4320326762","funder_display_name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal"}],"funders":[{"id":"https://openalex.org/F4320321994","display_name":"Hungarian Scientific Research Fund","ror":"https://ror.org/00v349e63"},{"id":"https://openalex.org/F4320322554","display_name":"Javna Agencija za Raziskovalno Dejavnost RS","ror":"https://ror.org/059bp8k51"},{"id":"https://openalex.org/F4320326762","display_name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal","ror":null},{"id":"https://openalex.org/F4320338337","display_name":"H2020 Marie Sk\u0142odowska-Curie Actions","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W203363010","https://openalex.org/W1479743133","https://openalex.org/W1537157002","https://openalex.org/W1965760881","https://openalex.org/W1968166922","https://openalex.org/W1969884384","https://openalex.org/W1971961760","https://openalex.org/W1976499671","https://openalex.org/W1978510366","https://openalex.org/W1979089302","https://openalex.org/W1983353157","https://openalex.org/W1985588649","https://openalex.org/W1993177346","https://openalex.org/W1997231673","https://openalex.org/W1997417821","https://openalex.org/W2008819551","https://openalex.org/W2009423060","https://openalex.org/W2015076423","https://openalex.org/W2028512732","https://openalex.org/W2028690051","https://openalex.org/W2031168104","https://openalex.org/W2042258058","https://openalex.org/W2046139772","https://openalex.org/W2046425672","https://openalex.org/W2048072131","https://openalex.org/W2051192457","https://openalex.org/W2053543821","https://openalex.org/W2054859474","https://openalex.org/W2056960535","https://openalex.org/W2057480853","https://openalex.org/W2063066665","https://openalex.org/W2069006374","https://openalex.org/W2070243130","https://openalex.org/W2073456591","https://openalex.org/W2074928661","https://openalex.org/W2093862780","https://openalex.org/W2098627421","https://openalex.org/W2102377211","https://openalex.org/W2106140689","https://openalex.org/W2112154906","https://openalex.org/W2112850441","https://openalex.org/W2117937319","https://openalex.org/W2132714041","https://openalex.org/W2135415653","https://openalex.org/W2144362290","https://openalex.org/W2147044107","https://openalex.org/W2147993766","https://openalex.org/W2148325233","https://openalex.org/W2153228625","https://openalex.org/W2167925521","https://openalex.org/W2169320500","https://openalex.org/W2222589778","https://openalex.org/W2287686703","https://openalex.org/W2314585142","https://openalex.org/W2316509125","https://openalex.org/W2322586343","https://openalex.org/W2323159942","https://openalex.org/W2335821775","https://openalex.org/W2404280981","https://openalex.org/W2511955955","https://openalex.org/W2563541149","https://openalex.org/W2769901316","https://openalex.org/W2809786950","https://openalex.org/W2835938797","https://openalex.org/W2895733290","https://openalex.org/W4240035468","https://openalex.org/W6697676117"],"related_works":["https://openalex.org/W2327689009","https://openalex.org/W3019382149","https://openalex.org/W2036410252","https://openalex.org/W2109929344","https://openalex.org/W1979703273","https://openalex.org/W3210788374","https://openalex.org/W2987133734","https://openalex.org/W4285077034","https://openalex.org/W2086951662","https://openalex.org/W2143963279"],"abstract_inverted_index":{"-acetylglucosamine":[0],"enolpyruvyl":[1],"transferase":[2],"(MurA)":[3],"catalyzes":[4],"the":[5,9,12,21,51,55,61,66,85,95,114,142],"first":[6],"step":[7],"in":[8,27],"biosynthesis":[10],"of":[11,23,50,54,98,105,148],"bacterial":[13],"cell":[14],"wall.":[15],"This":[16],"pathway":[17],"is":[18,45,88],"essential":[19],"for":[20,169],"growth":[22],"bacteria":[24],"but":[25],"missing":[26],"mammals,":[28],"that":[29,60,84,125,152],"nominates":[30],"MurA":[31,37,149],"as":[32],"an":[33],"attractive":[34],"antibacterial":[35],"target.":[36],"has":[38],"a":[39,75],"flexible":[40],"loop":[41,62],"whose":[42],"conformational":[43],"change":[44],"known":[46],"to":[47,71,90,130,158],"be":[48],"part":[49],"activation":[52],"mechanism":[53,144],"enzyme.":[56],"We":[57],"have":[58],"shown":[59],"closed":[63],"conformation":[64],"makes":[65],"proton":[67],"transfer":[68],"from":[69,133],"Cys115":[70,116],"His394":[72],"possible":[73],"by":[74,119,162],"low":[76],"barrier":[77,127],"exothermic":[78],"process.":[79],"QM/MM":[80,120,153],"MD":[81,121,154],"simulations":[82,122,155],"revealed":[83],"activated":[86,115],"thiolate":[87,177],"able":[89,157],"react":[91],"with":[92,109,113,172,176],"phosphoenolpyruvate":[93],"(PEP),":[94],"natural":[96],"substrate":[97],"MurA.":[99],"The":[100],"binding":[101],"free":[102,166],"energy":[103,167],"profile":[104],"several":[106],"covalent":[107,146,170],"inhibitors":[108,171],"various":[110,173],"warheads":[111,174],"reacting":[112,175],"was":[117],"calculated":[118],"and":[123,145,150],"confirmed":[124],"reaction":[126],"heights":[128],"tend":[129],"separate":[131],"active":[132],"inactive":[134],"compounds.":[135],"Our":[136],"results":[137],"give":[138],"new":[139],"insight":[140],"into":[141],"catalytic":[143],"inhibition":[147],"suggest":[151],"are":[156],"support":[159],"ligand":[160],"design":[161],"providing":[163],"sensible":[164],"relative":[165],"barriers":[168],"nucleophiles.":[178]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":2}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}
