{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T14:16:33Z","timestamp":1791987393502,"version":"4.4.0"},"reference-count":75,"publisher":"International Union of Crystallography (IUCr)","issue":"1","license":[{"start":{"date-parts":[[2023,1,1]],"date-time":"2023-01-01T00:00:00Z","timestamp":1672531200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2023,1,1]],"date-time":"2023-01-01T00:00:00Z","timestamp":1672531200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"funder":[{"DOI":"10.13039\/501100012190","name":"Ministry of Science and Higher Education of the Russian Federation","doi-asserted-by":"publisher","award":["075-00337-20-03"],"award-info":[{"award-number":["075-00337-20-03"]}],"id":[{"id":"10.13039\/501100012190","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012190","name":"Ministry of Science and Higher Education of the Russian Federation","doi-asserted-by":"publisher","award":["075-15-2021-1354"],"award-info":[{"award-number":["075-15-2021-1354"]}],"id":[{"id":"10.13039\/501100012190","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002261","name":"Russian Foundation for Basic Research","doi-asserted-by":"publisher","award":["122030100168-2"],"award-info":[{"award-number":["122030100168-2"]}],"id":[{"id":"10.13039\/501100002261","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100018887","name":"Moscow Institute of Physics and Technology","doi-asserted-by":"publisher","award":["075-15-2021-684"],"award-info":[{"award-number":["075-15-2021-684"]}],"id":[{"id":"10.13039\/501100018887","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr D Struct Biol","Acta Crystallogr D","Acta Cryst D","Acta Cryst D Struct Biol","Acta Cryst Sect D","Acta Cryst Sect D Struct Biol","Acta Crystallogr Sect D","Acta Crystallogr Sect D Struct Biol","Acta Crystallogr D Biol Crystallogr","Acta Cryst D Biol Cryst"],"accepted":{"date-parts":[[2022,11,16]]},"published-print":{"date-parts":[[2023,1,1]]},"abstract":"<jats:p>\n                    New antitubercular drugs are vital due to the spread of resistant strains. Carbethoxyhexyl imidazole (CHImi) inhibits cytochrome P450 CYP124, which is a steroid-metabolizing enzyme that is important for the survival of\n                    <jats:italic>Mycobacterium tuberculosis<\/jats:italic>\n                    in macrophages. The available crystal structure of the CYP124\u2013CHImi complex reveals two glycerol molecules in the active site. A 1.15\u2005\u00c5 resolution crystal structure of the glycerol-free CYP124\u2013CHimi complex reported here shows multiple conformations of CHImi and the CYP124 active site which were previously restricted by glycerol. Complementary molecular dynamics simulations show coherence of the ligand and enzyme conformations. Spectrophotometric titration confirmed the influence of glycerol on CHImi binding: the affinity decreases more than tenfold in glycerol-containing buffer. In addition, it also showed that glycerol has a similar effect on other azole and triazole CYP124 ligands. Together, these data show that glycerol may compromise structural\u2013functional studies and impede rational drug-design campaigns.\n                  <\/jats:p>","DOI":"10.1107\/s2059798322011019","type":"journal-article","created":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T10:25:15Z","timestamp":1669631115000},"page":"66-77","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":6,"title":["Structural insights into the effects of glycerol on ligand binding to cytochrome P450"],"prefix":"10.1107","volume":"79","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0157-532X","authenticated-orcid":true,"given":"Sergey","family":"Bukhdruker","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3111-4804","authenticated-orcid":true,"given":"Tatsiana","family":"Varaksa","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j8pe645","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Bioorganic Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4078-4762","authenticated-orcid":true,"given":"Philipp","family":"Orekhov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Irina","family":"Grabovec","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j8pe645","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Bioorganic Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2369-1732","authenticated-orcid":true,"given":"Egor","family":"Marin","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1110-5831","authenticated-orcid":true,"given":"Ivan","family":"Kapranov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2229-181X","authenticated-orcid":true,"given":"Kirill","family":"Kovalev","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Roman","family":"Astashkin","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02rx3b187","id-type":"ROR","asserted-by":"publisher"}],"department":["Institut de Biologie Structurale J.-P. Ebel"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0979-8461","authenticated-orcid":true,"given":"Leonid","family":"Kaluzhskiy","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/040wrkp27","id-type":"ROR","asserted-by":"publisher"}],"department":["Laboratory of Intermolecular Interactions"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7022-6748","authenticated-orcid":true,"given":"Alexis","family":"Ivanov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/040wrkp27","id-type":"ROR","asserted-by":"publisher"}],"department":["Laboratory of Intermolecular Interactions"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3759-380X","authenticated-orcid":true,"given":"Alexey","family":"Mishin","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2872-7976","authenticated-orcid":true,"given":"Andrey","family":"Rogachev","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5782-5896","authenticated-orcid":true,"given":"Valentin","family":"Gordeliy","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02rx3b187","id-type":"ROR","asserted-by":"publisher"}],"department":["Institut de Biologie Structurale J.-P. Ebel"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3621-6482","authenticated-orcid":true,"given":"Andrei","family":"Gilep","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j8pe645","id-type":"ROR","asserted-by":"publisher"}],"department":["Institute of Bioorganic Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Natallia","family":"Strushkevich","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03f9nc143","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4398-9712","authenticated-orcid":true,"given":"Valentin","family":"Borshchevskiy","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00v0z9322","id-type":"ROR","asserted-by":"publisher"}],"department":["Research Center for Molecular Mechanisms of Aging and Age-Related Diseases"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2023,1,1]]},"reference":[{"key":"gi5039_bb1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1-2","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"gi5039_bb3","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1107\/S0907444912001308","volume":"68","author":"Afonine","year":"2012","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb4","doi-asserted-by":"crossref","first-page":"860","DOI":"10.1107\/S0907444913002771","volume":"69","author":"Aggarwal","year":"2013","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb5","doi-asserted-by":"crossref","first-page":"102092","DOI":"10.1016\/j.tube.2021.102092","volume":"129","author":"Alame Emane","year":"2021","journal-title":"Tuberculosis"},{"key":"gi5039_bb6","doi-asserted-by":"crossref","first-page":"19201","DOI":"10.1074\/jbc.RA118.005588","volume":"293","author":"Bart","year":"2018","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb7","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/0167-4838(96)00010-6","volume":"1295","author":"Barteri","year":"1996","journal-title":"Biochim. Biophys. Acta"},{"key":"gi5039_bb8","doi-asserted-by":"crossref","first-page":"10000","DOI":"10.1074\/jbc.M114.627935","volume":"290","author":"Basudhar","year":"2015","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb9","doi-asserted-by":"crossref","first-page":"8898","DOI":"10.1021\/bi401330c","volume":"52","author":"Batabyal","year":"2013","journal-title":"Biochemistry"},{"key":"gi5039_bb10","doi-asserted-by":"crossref","first-page":"1330","DOI":"10.1021\/bi4014165","volume":"53","author":"Bhojane","year":"2014","journal-title":"Biochemistry"},{"key":"gi5039_bb11","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1107\/S0907444909054961","volume":"66","author":"Bourenkov","year":"2010","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb12","doi-asserted-by":"crossref","first-page":"1733","DOI":"10.1107\/S0907444999008355","volume":"55","author":"Bourgeois","year":"1999","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb13","doi-asserted-by":"crossref","first-page":"2373","DOI":"10.1073\/pnas.69.9.2373","volume":"69","author":"Bradbury","year":"1972","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"gi5039_bb14","doi-asserted-by":"crossref","first-page":"2728","DOI":"10.1038\/nprot.2007.406","volume":"2","author":"Brunger","year":"2007","journal-title":"Nat. Protoc."},{"key":"gi5039_bb15","doi-asserted-by":"crossref","first-page":"7683","DOI":"10.3390\/ijms21207683","volume":"21","author":"Bukhdruker","year":"2020","journal-title":"Int. J. Mol. Sci."},{"key":"gi5039_bb16","doi-asserted-by":"crossref","first-page":"35534","DOI":"10.1074\/jbc.M109.072132","volume":"284","author":"Capyk","year":"2009","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb17","doi-asserted-by":"crossref","first-page":"125596","DOI":"10.1016\/j.foodchem.2019.125596","volume":"308","author":"Chen","year":"2020","journal-title":"Food Chem."},{"key":"gi5039_bb18","doi-asserted-by":"crossref","first-page":"1310","DOI":"10.1074\/jbc.M116.748822","volume":"292","author":"Chenge","year":"2017","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb19","doi-asserted-by":"crossref","first-page":"882","DOI":"10.1136\/thoraxjnl-2018-211616","volume":"74","author":"Cohen","year":"2019","journal-title":"Thorax"},{"key":"gi5039_bb20","doi-asserted-by":"crossref","first-page":"3606","DOI":"10.1016\/S0021-9258(18)34823-3","volume":"257","author":"Dawson","year":"1982","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb21","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1007\/BF01886742","volume":"15","author":"De Sanctis","year":"1996","journal-title":"J. Protein Chem."},{"key":"gi5039_bb22","doi-asserted-by":"crossref","first-page":"1215","DOI":"10.1107\/S0907444913001121","volume":"69","author":"Diederichs","year":"2013","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb23","doi-asserted-by":"crossref","first-page":"30766","DOI":"10.1074\/jbc.M805353200","volume":"283","author":"Domsic","year":"2008","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb24","doi-asserted-by":"crossref","first-page":"38270","DOI":"10.1074\/jbc.M110.164293","volume":"285","author":"Driscoll","year":"2010","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb25","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1107\/S0907444910007493","volume":"66","author":"Emsley","year":"2010","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb26","doi-asserted-by":"crossref","first-page":"16420","DOI":"10.1021\/jp906739v","volume":"113","author":"Esposito","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"gi5039_bb27","doi-asserted-by":"crossref","first-page":"1796","DOI":"10.1002\/pro.450","volume":"19","author":"Fenton","year":"2010","journal-title":"Protein Sci."},{"key":"gi5039_bb28","doi-asserted-by":"crossref","first-page":"1003","DOI":"10.1016\/j.str.2021.03.003","volume":"29","author":"Gajdos","year":"2021","journal-title":"Structure"},{"key":"gi5039_bb29","doi-asserted-by":"crossref","first-page":"4667","DOI":"10.1021\/bi00519a023","volume":"20","author":"Gekko","year":"1981","journal-title":"Biochemistry"},{"key":"gi5039_bb30","doi-asserted-by":"crossref","first-page":"1181","DOI":"10.1107\/S2059798316014716","volume":"72","author":"Grabowski","year":"2016","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb31","doi-asserted-by":"crossref","first-page":"3673","DOI":"10.1021\/bi2002373","volume":"50","author":"Grubbs","year":"2011","journal-title":"Biochemistry"},{"key":"gi5039_bb32","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Hess","year":"1997","journal-title":"J. Comput. Chem."},{"key":"gi5039_bb33","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1016\/j.bpj.2018.06.005","volume":"115","author":"Hirai","year":"2018","journal-title":"Biophys. J."},{"key":"gi5039_bb34","doi-asserted-by":"crossref","unstructured":"Ho, B. K. & Gruswitz, F. (2008). BMC Struct. Biol. 8, 49.","DOI":"10.1186\/1472-6807-8-49"},{"key":"gi5039_bb35","doi-asserted-by":"crossref","first-page":"8015","DOI":"10.1074\/jbc.RA119.007928","volume":"294","author":"Hsu","year":"2019","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb36","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1038\/nmeth.4067","volume":"14","author":"Huang","year":"2016","journal-title":"Nat. Methods"},{"key":"gi5039_bb37","doi-asserted-by":"crossref","first-page":"20687","DOI":"10.1073\/pnas.0907398106","volume":"106","author":"Johnston","year":"2009","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"gi5039_bb38","doi-asserted-by":"crossref","first-page":"3011","DOI":"10.1021\/ja057257n","volume":"128","author":"Jude","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"gi5039_bb39","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1107\/S0907444909047337","volume":"66","author":"Kabsch","year":"2010","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb40","doi-asserted-by":"crossref","first-page":"943","DOI":"10.1016\/j.drudis.2019.01.014","volume":"24","author":"Klebe","year":"2019","journal-title":"Drug Discov. Today"},{"key":"gi5039_bb41","doi-asserted-by":"crossref","first-page":"3528","DOI":"10.1021\/acs.biochem.5b00246","volume":"54","author":"Knowles","year":"2015","journal-title":"Biochemistry"},{"key":"gi5039_bb42","doi-asserted-by":"crossref","first-page":"1262","DOI":"10.1073\/pnas.96.4.1262","volume":"96","author":"Knubovets","year":"1999","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"gi5039_bb43","doi-asserted-by":"crossref","first-page":"12562","DOI":"10.1073\/pnas.202427399","volume":"99","author":"Laio","year":"2002","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"gi5039_bb44","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1016\/j.copbio.2007.09.010","volume":"18","author":"Lamb","year":"2007","journal-title":"Curr. Opin. Biotechnol."},{"key":"gi5039_bb45","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1038\/s42003-020-01260-1","volume":"3","author":"Li","year":"2020","journal-title":"Commun. Biol."},{"key":"gi5039_bb46","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1107\/S2059798319011471","volume":"75","author":"Liebschner","year":"2019","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb47","doi-asserted-by":"crossref","first-page":"614","DOI":"10.1124\/dmd.106.012609","volume":"35","author":"Locuson","year":"2007","journal-title":"Drug Metab. Dispos."},{"key":"gi5039_bb48","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1107\/S0907444906045975","volume":"63","author":"McCoy","year":"2007","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb49","doi-asserted-by":"crossref","first-page":"35524","DOI":"10.1074\/jbc.M109.032706","volume":"284","author":"McLean","year":"2009","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb50","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1002\/bip.22556","volume":"103","author":"Mikles","year":"2015","journal-title":"Biopolymers"},{"key":"gi5039_bb51","doi-asserted-by":"crossref","first-page":"1074","DOI":"10.1107\/S0907444909029436","volume":"65","author":"Moriarty","year":"2009","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb52","doi-asserted-by":"crossref","first-page":"3785","DOI":"10.1016\/S0021-9258(19)41467-1","volume":"250","author":"Myers","year":"1975","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb53","doi-asserted-by":"crossref","first-page":"6212","DOI":"10.1021\/acs.jpcb.0c03311","volume":"124","author":"Nambiar","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"gi5039_bb54","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1021\/ml500204e","volume":"5","author":"Papaneophytou","year":"2014","journal-title":"ACS Med. Chem. Lett."},{"key":"gi5039_bb55","doi-asserted-by":"crossref","first-page":"1038","DOI":"10.1021\/acs.biochem.0c00027","volume":"59","author":"Podgorski","year":"2020","journal-title":"Biochemistry"},{"key":"gi5039_bb56","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1016\/j.ijbiomac.2017.12.100","volume":"109","author":"Rabbani","year":"2018","journal-title":"Int. J. Biol. Macromol."},{"key":"gi5039_bb57","doi-asserted-by":"crossref","first-page":"1853","DOI":"10.3390\/pharmaceutics13111853","volume":"13","author":"Ramm","year":"2021","journal-title":"Pharmaceutics"},{"key":"gi5039_bb58","doi-asserted-by":"crossref","first-page":"3058","DOI":"10.1021\/acs.biochem.7b00334","volume":"56","author":"Sevrioukova","year":"2017","journal-title":"Biochemistry"},{"key":"gi5039_bb59","doi-asserted-by":"crossref","first-page":"39437","DOI":"10.1074\/jbc.M607665200","volume":"281","author":"Seward","year":"2006","journal-title":"J. Biol. Chem."},{"key":"gi5039_bb60","doi-asserted-by":"crossref","first-page":"18727","DOI":"10.1039\/C9CP01768B","volume":"21","author":"Shou","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"gi5039_bb61","doi-asserted-by":"crossref","first-page":"992","DOI":"10.1107\/S1744309109036665","volume":"65","author":"Sippel","year":"2009","journal-title":"Acta Cryst. F"},{"key":"gi5039_bb62","doi-asserted-by":"crossref","first-page":"783","DOI":"10.1016\/j.jmb.2011.10.034","volume":"414","author":"S\u00f6derberg","year":"2011","journal-title":"J. Mol. Biol."},{"key":"gi5039_bb63","doi-asserted-by":"crossref","first-page":"5528","DOI":"10.1021\/ja068359w","volume":"129","author":"Srivastava","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"gi5039_bb64","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1002\/pro.282","volume":"19","author":"Street","year":"2010","journal-title":"Protein Sci."},{"key":"gi5039_bb65","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1107\/S090744490705024X","volume":"64","author":"Terwilliger","year":"2008","journal-title":"Acta Cryst. D"},{"key":"gi5039_bb66","doi-asserted-by":"crossref","first-page":"604","DOI":"10.1016\/j.cpc.2013.09.018","volume":"185","author":"Tribello","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"gi5039_bb67","doi-asserted-by":"crossref","first-page":"2728","DOI":"10.1016\/S0006-3495(00)76511-8","volume":"79","author":"Tsai","year":"2000","journal-title":"Biophys. J."},{"key":"gi5039_bb68","doi-asserted-by":"crossref","first-page":"741","DOI":"10.1110\/ps.8.4.741","volume":"8","author":"Tsitsanou","year":"1999","journal-title":"Protein Sci."},{"key":"gi5039_bb69","doi-asserted-by":"crossref","first-page":"11084","DOI":"10.1021\/bi900649t","volume":"48","author":"Vagenende","year":"2009","journal-title":"Biochemistry"},{"key":"gi5039_bb70","doi-asserted-by":"crossref","first-page":"166763","DOI":"10.1016\/j.jmb.2020.166763","volume":"433","author":"Varaksa","year":"2021","journal-title":"J. Mol. Biol."},{"key":"gi5039_bb71","doi-asserted-by":"crossref","first-page":"202","DOI":"10.1016\/j.jsbmb.2016.05.021","volume":"169","author":"Vasilevskaya","year":"2017","journal-title":"J. Steroid Biochem. Mol. Biol."},{"key":"gi5039_bb72","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1002\/cpbi.3","volume":"54","author":"Webb","year":"2016","journal-title":"Curr. Protoc. Bioinform."},{"key":"gi5039_bb73","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1002\/pro.3330","volume":"27","author":"Williams","year":"2018","journal-title":"Protein Sci."},{"key":"gi5039_bb74","unstructured":"World Health Organization (2021). Global Tuberculosis Report 2021. Geneva: World Health Organization. https:\/\/www.who.int\/publications\/i\/item\/9789240037021."},{"key":"gi5039_bb75","doi-asserted-by":"crossref","first-page":"1214","DOI":"10.1126\/science.7112124","volume":"217","author":"Yancey","year":"1982","journal-title":"Science"},{"key":"gi5039_bb76","doi-asserted-by":"crossref","first-page":"2359","DOI":"10.1002\/jcc.21816","volume":"32","author":"Zoete","year":"2011","journal-title":"J. Comput. Chem."}],"container-title":["Acta Crystallographica Section D Structural Biology"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/d\/issues\/2023\/01\/00\/gi5039\/gi5039.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/d\/issues\/2023\/01\/00\/gi5039\/gi5039.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T06:14:25Z","timestamp":1736748865000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2059798322011019"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,1,1]]},"references-count":75,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2023,1]]}},"alternative-id":["S2059798322011019"],"URL":"https:\/\/doi.org\/10.1107\/s2059798322011019","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2059798322011019\/gi5039sup1.pdf","asserted-by":"subject"},{"id-type":"doi","id":"10.2210\/pdb7zb9\/pdb","asserted-by":"subject"},{"id-type":"doi","id":"10.2210\/pdb6t0k\/pdb","asserted-by":"subject"}]},"ISSN":["2059-7983"],"issn-type":[{"value":"2059-7983","type":"print"}],"subject":[],"published":{"date-parts":[[2023,1,1]]},"assertion":[{"value":"Acta Crystallographica Section D: Structural Biology","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/d"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/d\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?gi5039","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"4 May 2022","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"16 November 2022","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"1 January 2023","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"https:\/\/scripts.iucr.org\/cgi-bin\/sendsup?gi5039"}},{"value":"\u00a9 Sergey Bukhdruker\n                      et al.","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}},{"value":"IUCr licence to publish","order":1,"name":"license","label":"Licence","explanation":{"URL":"https:\/\/journals.iucr.org\/copyright\/licencetopublish.html"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}