Computational Investigation on the Ethylene-induced Esterase from Citrus Sinensis

Chemical Research in Chinese Universities ›› 2010, Vol. 26 ›› Issue (1): 128-135.

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Computational Investigation on the Ethylene-induced Esterase from Citrus Sinensis

HAN Wei-wei^1*, ZHAN Dong-ling^1,2, ZHAO Xi³ and WANG Song³

1. Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130021, P. R. China;
2. College of Food Science and Engineering, Jilin Agricultural University, Changchun 130118, P. R. China;
3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Online:2010-01-04 Published:2010-03-29
Contact: HAN Wei-wei. E-mail: weiweihan@jlu.edu.cnHAN Wei-wei
Supported by:
Supported by the Basic Research Fund of Jilin University, China(No.200810019).

Abstract

Abstract:

In order to understand the interaction between ethylene-induced esterase(EIE, EC 3.1.1.) from Citrus sinensis and α-naphthyl acetate, a 3D model of EIE was generated based on the crystal structure of the tobacco salicylic acid binding protein 2(SABP2). With the aid of the molecular mechanics and molecular dynamics methods, the final refined model was obtained and its reliability was further assessed. In this study, the docking results show that the main-chain amide of residue His85 and residue Val18 can form hydrogen bonds to the carbonyl oxygen group of α-naphthyl acetate. MM-PBSA method was applied to calculating the binding free energy between EIE mutants and α-naphthyl acetate. Our calculated binding free energy of each of the two mutant complexes is increased compared with that of the one of the wild type, which is unfavorable to the reaction. It is well consistent with the experimental data. The above results clearly indicate that His85 and Val18 in EIE function as the oxyanion role and take part in the catalytic reaction. The new structural insights obtained from this computational study are expected to stimulate further biochemical studies on the structures and mechanisms of EIE and other members of the plant α/β hydrolases.

Key words: EIE; Binding free energy; MM-PBSA

HAN Wei-wei*, ZHAN Dong-ling, ZHAO Xi and WANG Song. Computational Investigation on the Ethylene-induced Esterase from Citrus Sinensis[J]. Chemical Research in Chinese Universities, 2010, 26(1): 128-135.

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Computational Investigation on the Ethylene-induced Esterase from Citrus Sinensis

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