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

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 −1 ). Als...

Full description

Saved in:
Bibliographic Details
Published in:RSC advances 2022-02, Vol.12 (8), p.473-4713
Main Authors: Fateminasab, Fatemeh, Lande, Aurelien de la, Omidyan, Reza
Format: Article
Language:English
Subjects:
Bonding strength
Chemical Sciences
Chemistry
Density functional theory
Histidine
Hydrogen bonding
or physical chemistry
Theoretical and
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 −1 ). 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 H 2 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 II -NO and Fe III -NO in heme, a QTAIM analysis predicts a partially covalent and ionic bond nature in both systems. 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.
ISSN:2046-2069
2046-2069
DOI:10.1039/d1ra08398h