Distinct Adjacent Substrate Binding Pocket Regulates the Activity of a Decameric Feruloyl Esterase from Bacteroides thetaiotaomicron

文献类型： 外文期刊

第一作者： Wang, Yulu

作者： Wang, Yulu;Du, Guoming;Yu, Haiyan;Liu, Shujun;Ma, Xiaochen;Wei, Xue;Wen, Boting;Li, Zhen;Xin, Fengjiao;Wang, Yulu;Liu, Shujun;Wen, Boting;Li, Zhen;Xin, Fengjiao;Du, Guoming;Zhang, Yuebin;Wang, Zhaoxing;Fan, Shilong

作者机构：

关键词： feruloyl esterase; catalytic mechanism; adjacentpocket; human gut microbiota

期刊名称：JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY （ 影响因子：6.2； 五年影响因子：6.4 ）

ISSN： 0021-8561

年卷期： 2024 年 72 卷 42 期

页码：

收录情况： SCI

摘要： Understanding how the human gut microbiota contribute to the metabolism of dietary carbohydrates is of great interest, particularly those with ferulic acid (FA) decorations that have manifold health benefits. Here, we report the crystal structure of a decameric feruloyl esterase (BtFae) from Bacteroides thetaiotaomicron in complex with methyl ferulate (MFA), revealing that MFA is situated in a noncatalytic substrate binding pocket adjacent to the catalytic pocket. Molecular docking and mutagenesis studies further demonstrated that the adjacent pocket affects substrate binding in the active site and negatively regulates the BtFae activity on both synthetic and natural xylan substrates. Additionally, quantum mechanics (QM) calculations were employed to investigate the catalytic process of BtFae from substrate binding to product release, and identified TS_2 in the acylation step is rate-limiting. Collectively, this study unmasks a novel regulatory mechanism of FAE activity, which may contribute to further investigation of FA-conjugated polysaccharides metabolism in the human gut.

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