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Independent COMBINE models were derived for <jats:italic>Helicobacter pylori<\/jats:italic> and <jats:italic>Mycobacterium tuberculosis<\/jats:italic> DHQ2, which is an essential enzyme in both these pathogenic bacteria that has no counterpart in human cells. These studies quantify the importance of the hydrogen bonding interactions between the ligands and the water molecule involved in the DHQ2 reaction mechanism. They also highlight important differences in the ligand interactions with the interface pocket close to the active site that could provide guides for future inhibitor design.<\/jats:p>","DOI":"10.1002\/cmdc.201300013","type":"journal-article","created":{"date-parts":[[2013,3,1]],"date-time":"2013-03-01T14:46:50Z","timestamp":1362149210000},"page":"740-747","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of Type\u2005II Dehydroquinase Inhibitors"],"prefix":"10.1002","volume":"8","author":[{"given":"Antonio","family":"Pe\u00f3n","sequence":"first","affiliation":[]},{"given":"Claire","family":"Coderch","sequence":"additional","affiliation":[]},{"given":"Federico","family":"Gago","sequence":"additional","affiliation":[]},{"given":"Concepci\u00f3n","family":"Gonz\u00e1lez\u2010Bello","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2013,3]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-08-091283-7.00024-2"},{"key":"e_1_2_6_2_2","unstructured":"\u00a0"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/31723"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1038\/16618"},{"key":"e_1_2_6_5_2","unstructured":"Database of Essential Genes (DEG):http:\/\/www.essentialgene.org(accessed February 8 2013)."},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1042\/bj3190333"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(02)00747-5"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200900319"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm9010466"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm2006063"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1042\/BJ20110002"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm0501836"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200700307"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200600208"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200600194"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200700062"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200700032"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201000399"},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1039\/c0md00097c"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1039\/c2ob07081b"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo990004q"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1039\/b404535a"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201000343"},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201100606"},{"key":"e_1_2_6_25_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201200508"},{"key":"e_1_2_6_26_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201000281"},{"key":"e_1_2_6_27_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm0505361"},{"key":"e_1_2_6_28_2","unstructured":"E. 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