Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming

被引：12

作者：

Era, Iori ^{[1
]}

Kitagawa, Yasutaka ^{[1
,2
,3
,4
]}

Yasuda, Natsumi ^{[5
]}

Kamimura, Taigo ^{[1
]}

Amamizu, Naoka ^{[1
]}

Sato, Hiromasa ^{[1
]}

Cho, Keigo ^{[1
]}

Okumura, Mitsutaka ^{[5
,6
]}

Nakano, Masayoshi ^{[1
,2
,3
,4
,6
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[2] Osaka Univ, Ctr Spintron Res Network CSRN, Grad Sch Engn Sci, Toyonaka, Osaka 5608531, Japan

[3] Osaka Univ, Quantum Informat & Quantum Biol QIQB Div, Toyonaka, Osaka 5608531, Japan

[4] Osaka Univ, Res Ctr Solar Energy Chem RCSEC, Grad Sch Engn Sci, Div Quantum Photochem Engn, Toyonaka, Osaka 5608531, Japan

[5] Osaka Univ, Grad Sch Sci, Dept Chem, Toyonaka, Osaka 5600043, Japan

[6] Osaka Univ, Inst Open & Transdisciplinary Res Initiat OTRI, Innovat Catalysis Sci ICS Div, Toyonaka, Osaka 5608531, Japan

来源：

MOLECULES | 2021年 / 26卷 / 20期

基金：

日本学术振兴会;

关键词：

2Fe-2S] ferredoxin; redox potential; hydrogen bond; density functional theory (DFT); DENSITY-FUNCTIONAL THEORY; CHEMICAL-BONDS; FERREDOXIN; PROTEIN; DISTORTION; LIGANDS; COMPLEX; TOOL;

D O I：

10.3390/molecules26206129

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The effect of hydrogen bonds around the active site of Anabaena [2Fe-2S] ferredoxin (Fd) on a vertical ionization potential of the reduced state (IP(red)) is examined based on the density functional theory (DFT) calculations. The results indicate that a single hydrogen bond increases the relative stability of the reduced state, and shifts IP(red) to a reductive side by 0.31-0.33 eV, regardless of the attached sulfur atoms. In addition, the IP(red) value can be changed by the number of hydrogen bonds around the active site. The results also suggest that the redox potential of [2Fe-2S] Fd is controlled by the number of hydrogen bonds because IP(red) is considered to be a major factor in the redox potential. Furthermore, there is a possibility that the redox potentials of artificial iron-sulfur clusters can be finely controlled by the number of the hydrogen bonds attached to the sulfur atoms of the cluster.

引用

页数：13

共 30 条

[1] Computing redox potentials in solution: Density functional theory as a tool for rational design of redox agents [J].

Baik, MH ;

Friesner, RA .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (32) :7407-7412

[2] First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IXα [J].

Ceron-Carrasco, Jose P. ;

Jacquemin, Denis ;

Laurent, Adele D. .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 1077 :58-64

[3] Solvent tuning of electrochemical potentials in the active sites of HiPIP versus ferredoxin [J].

Dey, Abhishek ;

Jenney, Francis E., Jr. ;

Adams, Michael W. W. ;

Babini, Elena ;

Takahashi, Yasuhiro ;

Fukuyama, Keiichi ;

Hodgson, Keith O. ;

Hedman, Britt ;

Solomon, Edward I. .

SCIENCE, 2007, 318 (5855) :1464-1468

[4] AdrenodoxinuA versatile ferredoxin [J].

Ewen, Kerstin Maria ;

Ringle, Michael ;

Bernhardt, Rita .

IUBMB LIFE, 2012, 64 (06) :506-512

[5] The circumsphere as a tool to assess distortion in [4Fe-4S] atom clusters [J].

Fee, JA ;

Castagnetto, JM ;

Case, DA ;

Noodleman, L ;

Stout, CD ;

Torres, RA .

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 2003, 8 (05) :519-526

[6]

Frisch M.J., 2009, Gaussian 09, Revision A. 02

[7] Atomic resolution structures of oxidized [4Fe-4S] ferredoxin from Bacillus thermoproteolyticus in two crystal forms:: Systematic distortion of [4Fe-4S] cluster in the protein [J].

Fukuyama, K ;

Okada, T ;

Kakuta, Y ;

Takahashi, Y .

JOURNAL OF MOLECULAR BIOLOGY, 2002, 315 (05) :1155-1166

[8] Understanding Rubredoxin Redox Potentials: Role of H-Bonds on Model Complexes [J].

Gamiz-Hernandez, Ana Patricia ;

Galstyan, Artur S. ;

Knapp, Ernst-Walter .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (10) :2898-2908

[9] Protein effects on the electronic structure of the [Fe4S4]2+ cluster in ferredoxin and HiPIP [J].

Glaser, T ;

Bertini, I ;

Moura, JJG ;

Hedman, B ;

Hodgson, KO ;

Solomon, EI .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (20) :4859-4860

[10] A post genomic characterization of arabidopsis ferredoxins [J].

Hanke, GT ;

Kimata-Ariga, Y ;

Taniguchi, I ;

Hase, T .

PLANT PHYSIOLOGY, 2004, 134 (01) :255-264

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