Structure Prediction and Molecular Docking Studies on the Inhibitory Effect of Several Hydrolyzate on a Novel Feruloyl Esterase

doi:10.3969/j.issn.0251-0790.2012.08.028

Abstract

Abstract: Feruloyl esterases, one of the key enzymes in biomass degradation, show great prospects in food, textile, forge and pulp industries. In this study, a feruloyl esterase with low sequence identity was studied, which was originated from China Holstein cow rumen metagenomic library. Possible catalytic mechanisms were discussed based on conserved domains and tertiary structure modelling. Molecular docking studies show that the predicted affinity energy exhibits liner relations to experimental V_max values and hydrogen bond may play a key role on catalytic efficiency. In addition, molecular docking study indicates that L-arabinobiose, D-xylose, D-glucose and trans-ferulic acid may have inhibitory effect on feruloyl esterase activity and the inhibition studies verify this hypothesis. This study may pave a way on rational design of feruloyl esterase and provide guidance on ferulic acid production from lignocellulose materials.

Key words: Feruloyl esterase, Structure prediction, Molecular docking, Inhibitory effect

CLC Number:

O641

TrendMD:

CHENG Fan-Sheng, ZHANG Mao-Qiu, CHENG Fan-Jie, SHENG Ji-Ping, CHEN Jing-Yu, ZHENG Yan-Yan, SHEN Lin. Structure Prediction and Molecular Docking Studies on the Inhibitory Effect of Several Hydrolyzate on a Novel Feruloyl Esterase[J]. Chem. J. Chinese Universities, 2012, 33(08): 1788.

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