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The path is calculated by using a framework approach that steers and markedly improves the conjugate peak refinement method. The evolution of conformations along this path was used to identify a putative allosteric site that could regulate activation of\n                    <jats:italic>Bacillus anthracis<\/jats:italic>\n                    adenylyl cyclase toxin (EF) by calmodulin. Conformations of the allosteric site at different steps along the path from the inactive (free) to the active (bound to calmodulin) forms of EF were used to perform virtual screenings and propose candidate EF inhibitors. Several candidates then proved to inhibit calmodulin-induced activation in an in vitro assay. The most potent compound fully inhibited EF at a concentration of 10\u00a0\u03bcM. The compounds also inhibited the related adenylyl cyclase toxin from\n                    <jats:italic>Bordetella pertussis<\/jats:italic>\n                    (CyaA). The specific homology between the putative allosteric sites in both toxins supports that these pockets are the actual binding sites of the selected inhibitors.\n                  <\/jats:p>","DOI":"10.1073\/pnas.0914611107","type":"journal-article","created":{"date-parts":[[2010,6,7]],"date-time":"2010-06-07T20:17:25Z","timestamp":1275941845000},"page":"11277-11282","update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":71,"title":["Use of allostery to identify inhibitors of calmodulin-induced activation of\n                    <i>Bacillus anthracis<\/i>\n                    edema factor"],"prefix":"10.1073","volume":"107","author":[{"given":"Elodie","family":"Laine","sequence":"first","affiliation":[{"name":"Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale and Centre National de la Recherche Scientifique, Unit\u00e9 de Recherche Associ\u00e9e 2185, 25-28, rue du Dr. Roux, 75 724 Paris, France;"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christophe","family":"Goncalves","sequence":"additional","affiliation":[{"name":"Institut Pasteur, Unit\u00e9 de Bioinformatique Structurale and Centre National de la Recherche Scientifique, Unit\u00e9 de Recherche Associ\u00e9e 2185, 25-28, rue du Dr. Roux, 75 724 Paris, France;"},{"name":"Institut Pasteur, Unit\u00e9 Biochimie des Interactions Macromol\u00e9culaires and Centre National de la Recherche Scientifique, Unit\u00e9 de Recherche Associ\u00e9e 2185, 25-28, rue du Dr. Roux, 75 724 Paris, France;"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Johanna C.","family":"Karst","sequence":"additional","affiliation":[{"name":"Institut Pasteur, Unit\u00e9 Biochimie des Interactions Macromol\u00e9culaires and Centre National de la Recherche Scientifique, Unit\u00e9 de Recherche Associ\u00e9e 2185, 25-28, rue du Dr. Roux, 75 724 Paris, France;"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aur\u00e9lien","family":"Lesnard","sequence":"additional","affiliation":[{"name":"Centre d\u2019Etudes et de Recherches sur le M\u00e9dicament de Normandie, Unit\u00e9 Propre de Recherche de l\u2019Enseignement Sup\u00e9rieur Equipe d\u2019Acceuil 4258, Universit\u00e9 de Caen Basse-Normandie Boulevard Becquerel, 14 032 Caen, France; 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