Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study.
RSC Adv
; 12(8): 4703-4713, 2022 Feb 03.
Article
em En
| MEDLINE
| ID: mdl-35425484
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-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 H2O 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 FeII-NO and FeIII-NO in heme, a QTAIM analysis predicts a partially covalent and ionic bond nature in both systems.
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01-internacional
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MEDLINE
Idioma:
En
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RSC Adv
Ano de publicação:
2022
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Article