LifeSoaks
LifeSoaks is a tool for identifying and characterizing solvent channels in macromolecular crystal structures determined by X-ray crystallography. It automatically evaluates channel accessibility by calculating bottleneck radii for solvent channels and small-molecule binding sites. By replacing time-consuming manual inspection, LifeSoaks supports the selection of suitable crystal forms and experimental conditions before soaking experiments.
Key benefits
Automated detection and analysis of solvent channels in crystal structures
Calculation of bottleneck radii to estimate molecular accessibility
Supports both solvent channel and small-molecule binding-site analysis
Reduces the need for manual inspection of macromolecular crystal structures
Rapid analysis, typically completed within seconds to minutes
Helps prioritize promising crystal forms and soaking conditions
Applications
Planning of ligand- and fragment-soaking experiments
Assessment of solvent channel accessibility in protein crystals
Comparison of alternative crystal forms
Identification of potential access routes to binding sites
Selection and optimization of experimental soaking conditions
Support for X-ray-based fragment screening
Intended use
LifeSoaks is intended for structural biologists, crystallographers, medicinal chemists, and researchers in structure-based drug discovery working with macromolecular crystal structures. It is particularly suited for users who want to assess whether small molecules can access binding sites before conducting soaking experiments.
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