{"id":247,"date":"2022-02-08T14:30:00","date_gmt":"2022-02-08T13:30:00","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=247"},"modified":"2023-09-23T14:31:16","modified_gmt":"2023-09-23T13:31:16","slug":"insights-into-the-effect-of-distal-histidine-and-water-hydrogen-bonding-on-no-ligation-to-ferrous-and-ferric-heme-a-dft-study","status":"publish","type":"post","link":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=247","title":{"rendered":"Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study"},"content":{"rendered":"\n<p style=\"font-size:14px\">Fatemeh Fateminasab, Aurelien de La Lande, Reza Omidyan. <em>RSC Advances<\/em>, <strong>2022<\/strong>, 12, 4703-4713. <a href=\"https:\/\/doi.org\/10.1039\/D1RA08398H\">doi.org\/10.1039\/D1RA08398H<\/a>. <\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full is-resized\"><a href=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/image-1.png\"><img decoding=\"async\" loading=\"lazy\" src=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/image-1.png\" alt=\"\" class=\"wp-image-248\" width=\"522\" height=\"318\" srcset=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/image-1.png 310w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2023\/09\/image-1-300x183.png 300w\" sizes=\"(max-width: 522px) 100vw, 522px\" \/><\/a><\/figure><\/div>\n\n\n<p style=\"font-size:15px\">The effect of distal histidine on ligation of NO to ferrous and ferric-heme, has been investigated with the high-level density functional theoretical (DFT) method. It has been predicted that the distal histidine significantly stabilizes the interaction of NO ferrous-heme (by \u22122.70 kcal mol<small><sup>\u22121<\/sup><\/small>). Also, water hydrogen bonding is quite effective in strengthening the Fe\u2013NO bond in ferrous heme. In contrast in ferric heme, due to the large distance between the H<small><sub>2<\/sub><\/small>O and O(NO) and lack of hydrogen bonding, the distal histidine exhibits only a slight effect on the binding of NO to the ferric analogue. Concerning the bond nature of Fe<small><sup>II<\/sup><\/small>\u2013NO and Fe<small><sup>III<\/sup><\/small>\u2013NO in heme, a QTAIM analysis predicts a partially covalent and ionic bond nature in both systems.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Fatemeh Fateminasab, Aurelien de La Lande, Reza Omidyan. RSC Advances, 2022, 12, 4703-4713. doi.org\/10.1039\/D1RA08398H. The effect of distal histidine on ligation of NO to ferrous and ferric-heme, has been investigated with the high-level density functional theoretical (DFT) method. It has been predicted that the distal histidine significantly stabilizes the interaction of NO ferrous-heme (by \u22122.70 &hellip; <a href=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=247\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[7,8],"tags":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/247"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=247"}],"version-history":[{"count":1,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/247\/revisions"}],"predecessor-version":[{"id":249,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/247\/revisions\/249"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=247"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=247"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=247"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}