Automated 3D Structure Determination of Proteins in Solution Using NMR Spectra

摘要

Understanding the relationship between structure and function of biological macromolecules is one of the key elements of rational drug design. The three-dimensional structure has a pivotal role, since its knowledge is essential to understand the physical, chemical, and biological properties of a protein. Until recently NMR protein structure determination has remained a laborious undertaking that occupied a trained spectroscopist over several months or few years for each new protein structure. It has been recognized that many of the time-consuming interactive tasks like the process of spectral analysis can be done more efficiently by automated, computational systems. This article will introduce a program of automated NMR structure calculation, CYANA (combined assignment and dynamics algorithm for NMR applications), and how to utilize it to determine three-dimensional structures of proteins.