细胞色素 P450 水合配合物：能量分解分析的见解。
Water complexes of cytochrome P450: insights from energy decomposition analysis.
机构信息
Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences Nanyang Technological University, 21 Nanyang Link, Singapore 637371, Singapore.
出版信息
Molecules. 2013 Jun 10;18(6):6782-91. doi: 10.3390/molecules18066782.
Water is a small molecule that nevertheless perturbs, sometimes significantly, the electronic properties of an enzyme's active site. In this study, interactions of a water molecule with the ferric heme and the compound I (Cpd I) intermediate of cytochrome P450 are studied. Energy decomposition analysis (EDA) schemes are used to investigate the physical origins of these interactions. Localized molecular orbital EDA (LMOEDA) implemented in the quantum chemistry software GAMESS and the EDA method implemented in the ADF quantum chemistry program are used. EDA reveals that the electrostatic and polarization effects act as the major driving force in both of these interactions. The hydrogen bonding in the Cpd I•••H₂O complex is similar to that in the water dimer; however, the relative importance of the electrostatic effect is somewhat larger in the water dimer.
水是一种小分子，但它会显著干扰酶活性部位的电子性质。在这项研究中，研究了水分子与铁血红素和细胞色素 P450 的化合物 I（Cpdl）中间体的相互作用。使用能量分解分析（EDA）方案来研究这些相互作用的物理起源。使用了在量子化学软件 GAMESS 中实现的局域分子轨道 EDA（LMOEDA）和在 ADF 量子化学程序中实现的 EDA 方法。EDA 表明，静电和极化效应是这两种相互作用的主要驱动力。Cpdl···H₂O 配合物中的氢键类似于水二聚体中的氢键；然而，静电效应的相对重要性在水二聚体中略大一些。
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