Research Center for State-of-the-Art Functional Protein Analysis, Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan.
Department of Biomedical Information Sciences, Graduate School of Information Sciences, Hiroshima City University, 3-4-1 Ozuka-Higashi, Asa-Minami-Ku, Hiroshima, 731-3194, Japan.
J Comput Chem. 2018 Jan 30;39(3):143-150. doi: 10.1002/jcc.25058. Epub 2017 Sep 2.
Heme is involved in various biochemical roles in hemoproteins. In the present study, the effect of heme distortion on the redox potential was systematically investigated with density functional calculations. We focused on the ruffled and saddled distortions of heme, which correspond to the two lowest-frequency normal modes. Our computations demonstrated that the ruffled distortion tended to reduce the redox potential of heme and that the transition of the electronic configuration occurred from (d , d ) (d ) to (d , d ) (d ) . In contrast, the saddled distortion had a tendency toward an increase in the redox potential, and no transition of the electronic configuration occurred. In experiments, these tendencies were found in the relationship between with the heme distortions and the redox potentials in cytochrome c . © 2017 Wiley Periodicals, Inc.
血红素在血红素蛋白中参与各种生化作用。在本研究中，我们通过密度泛函计算系统地研究了血红素的变形对氧化还原电位的影响。我们重点研究了血红素的皱缩和鞍形变形，它们分别对应于两个最低频率的正则模态。我们的计算表明，皱缩变形倾向于降低血红素的氧化还原电位，并且电子构型的跃迁发生从（d, d ）(d ) 到 (d, d ）(d ) 。相比之下，鞍形变形有增加氧化还原电位的趋势，并且电子构型没有发生跃迁。在实验中，在细胞色素 c 中血红素变形与氧化还原电位之间的关系中发现了这些趋势。© 2017 Wiley Periodicals, Inc.
