Premium
Substituent Effect on Proton Affinity of Imidazole in Cu,Zn‐Superoxide Dismutase
Author(s) -
Ji HongFang,
Zhang HongYu
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690156
Subject(s) - chemistry , imidazole , superoxide dismutase , substituent , proton , density functional theory , dismutase , superoxide , medicinal chemistry , stereochemistry , enzyme , crystallography , biochemistry , computational chemistry , physics , quantum mechanics
To investigate whether the proton‐accepting ability of imidazole in Cu,Zn‐superoxide dismutase (SOD) was possibly modulated by Zn(II) or not, the proton affinity ( A p ) of N 3 in imidazole group was calculated by density functional theory (DFT) with B3LYP functional. It was found that Zn(II) attenuates the A p , because of its electron‐withdrawing effect, while the three ligands connected with Zn(II) (residues of two His and one Asp) exert an opposite effect, owing to their electron‐donating ability. This finding suggested that the three ligands should play a role in the normal function of Cu,Zn‐SOD and should be taken into consideration in the future study.