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远端组氨酸与水形成氢键对一氧化氮与亚铁血红素和高铁血红素连接作用的深入研究：一项密度泛函理论研究

Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study.

作者信息

Fateminasab Fatemeh, de la Lande Aurelien, Omidyan Reza

机构信息

Department of Chemistry, University of Isfahan 81746-73441 Isfahan Iran

Université Paris-Saclay, CNRS, Institut de Chimie Physique, UMR8000 91405 Orsay France.

出版信息

RSC Adv. 2022 Feb 8;12(8):4703-4713. doi: 10.1039/d1ra08398h. eCollection 2022 Feb 3.

DOI:10.1039/d1ra08398h
PMID:35425484
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8981399/
Abstract

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 -2.70 kcal mol). Also, water hydrogen bonding is quite effective in strengthening the Fe-NO bond in ferrous heme. In contrast in ferric heme, due to the large distance between the HO 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-NO and Fe-NO in heme, a QTAIM analysis predicts a partially covalent and ionic bond nature in both systems.

摘要

已采用高水平密度泛函理论（DFT）方法研究了远端组氨酸对一氧化氮（NO）与亚铁血红素和高铁血红素结合的影响。据预测，远端组氨酸能显著稳定NO与亚铁血红素的相互作用（降低2.70千卡/摩尔）。此外，水的氢键作用对加强亚铁血红素中的Fe-NO键非常有效。相比之下，在高铁血红素中，由于HO与O(NO)之间距离较大且缺乏氢键，远端组氨酸对NO与高铁类似物的结合仅表现出轻微影响。关于血红素中Fe-NO和Fe-NO的键性质，QTAIM分析预测这两个体系中均存在部分共价和离子键性质。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/7dc5232010a3/d1ra08398h-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/b3dae5ed9583/d1ra08398h-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/5643971fe0aa/d1ra08398h-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/074f84b59a5b/d1ra08398h-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/7dc5232010a3/d1ra08398h-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/b3dae5ed9583/d1ra08398h-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/5643971fe0aa/d1ra08398h-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/074f84b59a5b/d1ra08398h-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4691/8981399/7dc5232010a3/d1ra08398h-f4.jpg

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