基于活性口袋构象特征的还原脱卤酶工程适应性筛选方法

By constructing a three-dimensional protein structure model and screening the geometric parameters of the active pocket, the problem of insufficient identification of conformational traps of deep-sea enzymes in existing technologies is solved, the effectiveness and efficiency of screening reductive dehalogenases are improved, and the cost of subsequent experiments is reduced.

CN121922203BActive Publication Date: 2026-07-17TONGJI UNIV
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
TONGJI UNIV
Filing Date
2026-01-29
Publication Date
2026-07-17

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Abstract

本发明适用于生物信息学与酶工程技术领域，尤其涉及基于活性口袋构象特征的还原脱卤酶工程适应性筛选方法，所述方法包括：获取待筛选酶的氨基酸序列；基于氨基酸序列构建蛋白质三维结构模型，并对蛋白质三维结构模型进行构象松弛优化；识别并计算所述蛋白质三维结构模型中活性口袋的空间几何参数；获取已知高活性的陆地参照酶的活性口袋空间几何参数，将其作为参考基准值；将待筛选酶的空间几何参数与设定的工程阈值进行比对；基于比对结果进行工程适应性，输出筛选结果，筛选结果以构象闭锁和工程开放表示。本发明显著提高了筛选成功率，通过引入物理参数过滤，在后续实体实验验证之前剔除构象不适配的序列；克服了序列比对的局限性。
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