LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments.

ABSTRACT: Due to the structural complexity of proteins, their corresponding crystal arrangements generally contain a significant amount of solvent-occupied space. These areas allow a certain degree of intracrystalline protein flexibility and mobility of solutes. Therefore, knowledge of the geometry of solvent-filled channels and cavities is essential whenever the dynamics inside a crystal are of interest. Especially in soaking experiments for structure-based drug design, ligands must be able to traverse the crystal solvent channels and reach the corresponding binding pockets. Unsuccessful screenings are sometimes attributed to the geometry of the crystal packing, but the underlying causes are often difficult to understand. This work presents LifeSoaks, a novel tool for analyzing and visualizing solv

SUBMITTER: Pletzer-Zelgert J 

PROVIDER: S-EPMC10478636 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature