High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

被引：38

作者：

van der Kamp, Marc W. ^{[1
]}

Perruccio, Francesca ^{[1
,2
]}

Mulholland, Adrian J. ^{[1
]}

机构：

[1] Univ Bristol, Sch Chem, Ctr Computat Chem, Bristol, Avon, England

[2] Pfizer Global R&D, Med Informat Struct & Design, Sandwich, Kent, England

来源：

CHEMICAL COMMUNICATIONS | 2008年 / 16期

基金：

英国生物技术与生命科学研究理事会; 英国工程与自然科学研究理事会;

关键词：

D O I：

10.1039/b800496j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

High-level ab initio quantum mechanical/molecular mechanical ( QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.

引用

页码：1874 / 1876

页数：3

共 31 条

[1] MUTATION OF ESSENTIAL CATALYTIC RESIDUES IN PIG CITRATE SYNTHASE [J].

ALTER, GM ;

CASAZZA, JP ;

WANG, Z ;

NEMETH, P ;

SRERE, PA ;

EVANS, CT .

BIOCHEMISTRY, 1990, 29 (33) :7557-7563

[2]

[Anonymous], [No title captured]

[3] Structure of FAD-bound L-aspartate oxidase: Insight into substrate specificity and catalysis [J].

Bossi, RT ;

Negri, A ;

Tedeschi, G ;

Mattevi, A .

BIOCHEMISTRY, 2002, 41 (09) :3018-3024

[4] Investigating the accessibility of the closed domain conformation of citrate synthase using essential dynamics sampling [J].

Daidone, I ;

Roccatano, D ;

Hayward, S .

JOURNAL OF MOLECULAR BIOLOGY, 2004, 339 (03) :515-525

[5] A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS [J].

FIELD, MJ ;

BASH, PA ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (06) :700-733

[6] Spin-forbidden CO ligand recombination in myoglobin [J].

Harvey, JN .

FARADAY DISCUSSIONS, 2004, 127 :165-177

[7]

JOHANSSON CJ, 1974, EUR J BIOCHEM, V42, P388

[8] PROPOSED MECHANISM FOR THE CONDENSATION REACTION OF CITRATE SYNTHASE - 1.9-A STRUCTURE OF THE TERNARY COMPLEX WITH OXALOACETATE AND CARBOXYMETHYL COENZYME-A [J].

KARPUSAS, M ;

BRANCHAUD, B ;

REMINGTON, SJ .

BIOCHEMISTRY, 1990, 29 (09) :2213-2219

[9] LIGAND-INDUCED CONFORMATIONAL-CHANGES OF CITRATE SYNTHASE STUDIED WITH THE FLUORESCENT-PROBE 8-ANILINONAPHTHALENE 1-SULFONATE [J].

KOLLMANNKOCH, A ;

EGGERER, H .

EUROPEAN JOURNAL OF BIOCHEMISTRY, 1989, 185 (02) :441-447

[10] Effects of changes in three catalytic residues on the relative stabilities of some of the intermediates and transition states in the citrate synthase reaction [J].

Kurz, LC ;

Nakra, T ;

Stein, R ;

Plungkhen, W ;

Riley, M ;

Hsu, F ;

Drysdale, GR .

BIOCHEMISTRY, 1998, 37 (27) :9724-9737

← 1 2 3 4 →