{"id":"https://openalex.org/W2146970258","doi":"https://doi.org/10.1002/prot.340170106","title":"NMR docking of the competitive inhibitor thymidine 3\u2032,5\u2032\u2010diphosphate into the X\u2010ray structure of staphylococcal nuclease","display_name":"NMR docking of the competitive inhibitor thymidine 3\u2032,5\u2032\u2010diphosphate into the X\u2010ray structure of staphylococcal nuclease","publication_year":1993,"publication_date":"1993-09-01","ids":{"openalex":"https://openalex.org/W2146970258","doi":"https://doi.org/10.1002/prot.340170106","mag":"2146970258","pmid":"https://pubmed.ncbi.nlm.nih.gov/8234242"},"language":"en","primary_location":{"id":"doi:10.1002/prot.340170106","doi":"https://doi.org/10.1002/prot.340170106","is_oa":false,"landing_page_url":"https://doi.org/10.1002/prot.340170106","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5033818354","display_name":"David J. Weber","orcid":"https://orcid.org/0000-0002-8824-1110","observed_orcids":["https://orcid.org/0000-0002-8824-1110"]},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]},{"id":"https://openalex.org/I2799853436","display_name":"Johns Hopkins Medicine","ror":"https://ror.org/037zgn354","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I2799853436"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David J. Weber","raw_affiliation_strings":["Department of Biological Chemistry, Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","Departments of Biological Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Chemistry, Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"]},{"raw_affiliation_string":"Departments of Biological Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054599367","display_name":"Engin Halit SERPERSU","orcid":"https://orcid.org/0000-0003-1420-455X","observed_orcids":["https://orcid.org/0000-0003-1420-455X"]},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]},{"id":"https://openalex.org/I2799853436","display_name":"Johns Hopkins Medicine","ror":"https://ror.org/037zgn354","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I2799853436"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Engin H. Serpersu","raw_affiliation_strings":["Departments of Biophysics and Biophysical Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departments of Biophysics and Biophysical Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002933612","display_name":"Apostolos G. Gittis","orcid":"https://orcid.org/0000-0002-8823-9440","observed_orcids":["https://orcid.org/0000-0002-8823-9440"]},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]},{"id":"https://openalex.org/I2799853436","display_name":"Johns Hopkins Medicine","ror":"https://ror.org/037zgn354","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I2799853436"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Apostolos G. Gittis","raw_affiliation_strings":["Departments of Biophysics and Biophysical Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departments of Biophysics and Biophysical Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036239205","display_name":"Eaton Edward Lattman","orcid":"https://orcid.org/0000-0002-7130-8964","observed_orcids":["https://orcid.org/0000-0002-7130-8964"]},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]},{"id":"https://openalex.org/I2799853436","display_name":"Johns Hopkins Medicine","ror":"https://ror.org/037zgn354","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I2799853436"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eaton E. Lattman","raw_affiliation_strings":["Departments of Biophysics and Biophysical Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departments of Biophysics and Biophysical Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5114252375","display_name":"Albert S. Mildvan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]},{"id":"https://openalex.org/I2799853436","display_name":"Johns Hopkins Medicine","ror":"https://ror.org/037zgn354","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I2799853436"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Albert S. Mildvan","raw_affiliation_strings":["Departments of Biological Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departments of Biological Chemistry, The Johns Hopkins University School of Medicine, Baltimore, Maryland 21205","institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5114252375"],"corresponding_institution_ids":["https://openalex.org/I145311948","https://openalex.org/I2799853436"],"apc_list":{"value":4550,"currency":"USD","value_usd":4550},"apc_paid":null,"fwci":1.2689,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.80697674,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"1","first_page":"20","last_page":"35"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.4871000051498413,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural 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/T11162","display_name":"Enzyme Structure and Function","score":0.4871000051498413,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural 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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.21889999508857727,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.20640000700950623,"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/micrococcal-nuclease","display_name":"staphylococcal nuclease","score":0.9819999933242798},{"id":"https://openalex.org/keywords/competitive-inhibitors","display_name":"competitive inhibitors","score":0.8109999895095825},{"id":"https://openalex.org/keywords/crystal-structure-distortion","display_name":"crystal structure distortion","score":0.4320000112056732},{"id":"https://openalex.org/keywords/sugar-pucker","display_name":"sugar pucker","score":0.7670000195503235},{"id":"https://openalex.org/keywords/enzyme-inhibitor-complex","display_name":"enzyme-inhibitor complex","score":0.5789999961853027},{"id":"https://openalex.org/keywords/dna-nuclease","display_name":"DNA nuclease","score":0.31200000643730164}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7649272680282593},{"id":"https://openalex.org/C2780591741","wikidata":"https://www.wikidata.org/wiki/Q899405","display_name":"Hydroxymethyl","level":2,"score":0.707783579826355},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.6477403044700623},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.6191263198852539},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5862628817558289},{"id":"https://openalex.org/C2781014771","wikidata":"https://www.wikidata.org/wiki/Q413961","display_name":"Tris","level":2,"score":0.5803253054618835},{"id":"https://openalex.org/C86756495","wikidata":"https://www.wikidata.org/wiki/Q7702931","display_name":"Ternary complex","level":3,"score":0.5698112845420837},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.47077131271362305},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4439643621444702},{"id":"https://openalex.org/C31684184","wikidata":"https://www.wikidata.org/wiki/Q33293","display_name":"Peptide bond","level":3,"score":0.43205684423446655},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2648118734359741},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08074912428855896},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07105439901351929}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008836","descriptor_name":"Micrococcal Nuclease","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D008836","descriptor_name":"Micrococcal Nuclease","qualifier_ui":"Q000648","qualifier_name":"ultrastructure","is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","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":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013942","descriptor_name":"Thymine Nucleotides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013942","descriptor_name":"Thymine Nucleotides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1002/prot.340170106","doi":"https://doi.org/10.1002/prot.340170106","is_oa":false,"landing_page_url":"https://doi.org/10.1002/prot.340170106","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proteins: Structure, Function, and Bioinformatics","raw_type":"journal-article"},{"id":"pmid:8234242","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8234242","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"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1534690731","display_name":"STRUCTURE/FUNCTION STUDY OF STAPH NUCLEASE BY NMR","funder_award_id":"F32GM013324","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G2401462554","display_name":null,"funder_award_id":"DK 28616","funder_id":"https://openalex.org/F4320337357","funder_display_name":"National Institute of Diabetes and Digestive and Kidney Diseases"},{"id":"https://openalex.org/G2438995611","display_name":"STRUCTURAL STUDIES OF STAPHYLOCOCAL NUCLEASE","funder_award_id":"R01GM036358","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337357","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W204412923","https://openalex.org/W280694366","https://openalex.org/W1008982281","https://openalex.org/W1466874573","https://openalex.org/W1482133448","https://openalex.org/W1491642680","https://openalex.org/W1544637166","https://openalex.org/W1964066327","https://openalex.org/W1969222787","https://openalex.org/W1971448139","https://openalex.org/W1978817612","https://openalex.org/W2000143311","https://openalex.org/W2004172022","https://openalex.org/W2007423867","https://openalex.org/W2015965140","https://openalex.org/W2035312396","https://openalex.org/W2035996266","https://openalex.org/W2036469685","https://openalex.org/W2041048780","https://openalex.org/W2045446885","https://openalex.org/W2051805671","https://openalex.org/W2052437655","https://openalex.org/W2057443486","https://openalex.org/W2058773188","https://openalex.org/W2063330692","https://openalex.org/W2065573831","https://openalex.org/W2074770586","https://openalex.org/W2079961768","https://openalex.org/W2084129060","https://openalex.org/W2085155760","https://openalex.org/W2086494981","https://openalex.org/W2089641428","https://openalex.org/W2093070998","https://openalex.org/W2093700493","https://openalex.org/W2115196876","https://openalex.org/W2139783945","https://openalex.org/W2160336334","https://openalex.org/W2162166182","https://openalex.org/W2169303193","https://openalex.org/W2893921512","https://openalex.org/W2949250147","https://openalex.org/W2953168281","https://openalex.org/W3159921398"],"related_works":["https://openalex.org/W1971448139","https://openalex.org/W2169303193","https://openalex.org/W2115196876","https://openalex.org/W1997066031","https://openalex.org/W1857363893","https://openalex.org/W1570729056","https://openalex.org/W1979179932","https://openalex.org/W1496711114","https://openalex.org/W2051805671","https://openalex.org/W1971368773"],"abstract_inverted_index":{"Abstract":[0],"In":[1],"the":[2,6,12,15,54,64,67,98,138,142,169,180,195,212,220,231,253,257,276,299,313,317,326,340,352,356,377,387,429,444,453,481],"X\u2010ray":[3,254,327,353],"structure":[4,208,255,300,319],"of":[5,14,50,63,137,144,209,244,256,267,275,316,320,380,401,428,484],"ternary":[7,139],"staphylococcal":[8,51,402],"nuclease\u2013Ca2+":[9],"\u22123\u2032,5\u2032\u2010pdTp":[10],"complex,":[11,141],"conformation":[13,143,243],"bound":[16],"inhibitor":[17],"3\u2032,5\u2032\u2010pdTp":[18,146,210,321,397],"is":[19,147,431,450],"distorted":[20],"by":[21,116,131,248,285,393,398,465],"Lys\u201070*":[22],"Abbreviations":[23],"used:":[24],"3\u2032,5\u2032\u2010pdTp,":[25],"thymidine":[26],"3\u2032,5\u2032\u2010di\u2010phosphate;":[27],"Tris\u2010HCl,":[28],"tris\u2010(hydroxymethyl)aminomethane":[29],"hydrochloride;":[30],"NOE,":[31],"nuclear":[32],"Overhauser":[33],"effect;":[34],"EDTA,":[35],"ethylene\u2010diaminetetraacetic":[36],"acid;":[37,41],"TES,":[38],"N\u2010[tris(hydroxymethyl)\u2010methyl]\u20102\u2010aminoethane":[39],"sulfonic":[40],"Lys\u201070*,":[42],"71*,":[43],"lysine":[44],"residues":[45],"from":[46,59,263,335,348,361,365],"a":[47,155,304,309,423,436],"neighboring":[48],"molecule":[49,62],"nuclease":[52,403],"in":[53,66,96,211,303,308,325,351,386,468],"crystal":[55,68],"lattice.":[56],"and":[57,72,84,121,124,133,188,230,270,291,329,338,343,367,410,441],"Lys\u201071*":[58],"an":[60],"adjacent":[61],"enzyme":[65],"lattice":[69,466],"(Loll,":[70],"P.J.":[71],"Lattman,":[73],"E.E.":[74],"Proteins":[75],"5:183\u2010201,":[76],"1989;":[77],"Serpersu,":[78],"E.H.,":[79],"Hibler,":[80],"D.W.,":[81],"Gerlt,":[82],"J.A.,":[83],"Mildvan,":[85,411],"A.S.":[86,412],"Biochemistry":[87],"28:1539\u20131548,":[88],"1989).":[89],"Since":[90],"this":[91,107,416],"interaction":[92],"does":[93],"not":[94],"occur":[95,472],"solution,":[97],"NMR":[99,249,388,454],"docking":[100,455],"procedure":[101,456],"has":[102],"been":[103],"used":[104,459],"to":[105,217,272,301,376,434,439,442,460],"correct":[106,461],"problem.":[108],"Based":[109],"on":[110,119],"8":[111],"Co2+":[112],"\u2010nucleus":[113],"distances":[114,129],"measured":[115,123],"paramagnetic":[117],"effects":[118],"T1,":[120],"9":[122],"45":[125],"lower":[126],"limit":[127],"interproton":[128],"determined":[130,247],"1D":[132],"2D":[134],"NOE":[135],"studies":[136],"Ca2+":[140],"enzyme\u2010bound":[145,245],"high\u2010anti":[148],"(\u03c7":[149],"=":[150,152,162,173,184,199,224,235],"58":[151],"10\u00b0)":[153],"with":[154,323,355,447],"C2\u2032":[156],"endo/O1\u2032":[157],"endo":[158],"sugar":[159],"pucker":[160],"(\u03b4":[161],"143":[163],"\u00b1":[164,175,186,201,205,226],"2\u00b0),":[165],"(\u2212)":[166,190],"synclinal":[167],"about":[168,179,194,219],"C3\u2032\u2010O3\u2032":[170],"bond":[171,182,197,222,233,438],"(\u03b5":[172],"273":[174],"4\u00b0),":[176],"trans,":[177],"gauche":[178],"C4\u2032\u2013C5\u2032":[181,221],"(\u03b3":[183,223],"301":[185],"29\u00b0)":[187],"either":[189],"or":[191,203,474],"(+)":[192,239],"clinal":[193],"C5\u2032\u2013O5\u2032":[196,232],"(\u03b2":[198],"92":[200],"8\u00b0":[202],"274":[204],"3\u00b0).":[206],"The":[207,241,369],"crystalline":[213],"complex":[214],"differs":[215],"due":[216],"rotations":[218],"186":[225],"12\u00b0,":[227],"gauche,":[228],"trans)":[229],"[\u03b2":[234],"136":[236],"+":[237],"10\u00b0,":[238],"anticlinal].":[240],"undistorted":[242],"metal\u20103\u2032,5\u2032\u2010pdTp":[246],"was":[250],"docked":[251,389],"into":[252],"enzyme,":[258],"using":[259],"19":[260],"intermolecular":[261],"NOEs":[262],"ring":[264,372],"proton":[265,273],"resonances":[266,274],"Tyr\u201085,":[268],"Tyr\u2010113,":[269],"Tyr\u2010115":[271],"inhibitor.":[277],"van":[278],"der":[279],"Waals":[280],"overlaps":[281,322],"were":[282],"then":[283],"removed":[284],"energy":[286,292],"minimization.":[287],"Subsequent":[288],"molecular":[289],"dynamics":[290],"minimization":[293],"produced":[294],"no":[295],"significant":[296],"changes,":[297],"indicating":[298],"be":[302,458],"global":[305],"rather":[306,363,421],"than":[307,364,422],"local":[310],"minimum.":[311],"While":[312],"metal\u2010coordinated":[314],"5\u2032\u2010phosphate":[315,446],"NMR\u2010docked":[318],"that":[324,452],"structure,":[328,354,390],"similarly":[330],"receives":[331],"bifunctional":[332],"hydrogen":[333,359,374,437],"bonds":[334,360],"both":[336],"Arg\u201035":[337],"Arg\u201087,":[339],"thymine,":[341],"deoxyribose,":[342],"3\u2032\u2010phosphate":[344,357],"are":[345,391],"significantly":[346],"displaced":[347],"their":[349],"positions":[350],"receiving":[358],"Lys\u201049":[362],"Lys\u201084":[366],"Tyr\u201085.":[368],"repositioned":[370],"thymine":[371],"permits":[373],"bonding":[375],"phenolic":[378],"hydroxyl":[379],"Tyr\u2010115.":[381],"These":[382],"new":[383],"interactions,":[384],"found":[385],"supported":[392],"reduced":[394],"affinities":[395],"for":[396],"appropriate":[399],"mutants":[400],"(Chuang,":[404],"W.\u2010J.,":[405],"Weber,":[406],"D.J.,":[407],"Gittis,":[408],"A.G.,":[409],"(1993)":[413],"accompanying":[414],"paper,":[415],"issue).":[417],"An":[418],"inner":[419],"sphere,":[420],"second":[424],"sphere":[425],"water":[426],"ligand":[427,476],"metal,":[430],"optimally":[432],"positioned":[433],"donate":[435],"Glu\u201043":[440],"attack":[443],"coordinated":[445],"inversion.":[448],"It":[449],"concluded":[451],"can":[457],"structural":[462],"artifacts":[463],"created":[464],"contacts":[467],"crystals,":[469],"when":[470],"they":[471],"at":[473],"near":[475],"binding":[477],"sites,":[478],"such":[479],"as":[480],"active":[482],"sites":[483],"enzymes.":[485],"\u00a9":[486],"1993":[487],"Wiley\u2010Liss,":[488],"Inc.":[489]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}