Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA.
Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA; Department of Bioengineering, Northeastern University, Boston, MA, 02115, USA.
Curr Opin Struct Biol. 2022 Jun;74:102384. doi: 10.1016/j.sbi.2022.102384. Epub 2022 May 6.
Understanding the biochemically active amino acids in proteins is a key factor to improve the knowledge of how enzymes work, to predict the function of newly discovered protein structures of unknown function, and to establish design principles for enzyme engineering. Here, we explore recently reported computational chemistry-based methods for the prediction of active amino acids in protein 3D structures, including biochemically important distal residues, and their implications for functional genomics, for enzyme design, and for enhancing understanding of the function of enzymes.
了解蛋白质中具有生物化学活性的氨基酸是提高对酶如何工作的认识、预测具有未知功能的新发现蛋白质结构的功能以及建立酶工程设计原则的关键因素。在这里，我们探讨了最近报道的基于计算化学的方法，用于预测蛋白质 3D 结构中具有生物化学重要性的活性氨基酸，包括重要的远端残基，以及它们对功能基因组学、酶设计和增强对酶功能理解的意义。
