SPACER

SPACER analyzes allosteric communication in proteins to quantify how ligand binding influences intrinsic protein dynamics from a thermodynamic perspective.

Key Features:

• Thermodynamic allostery measures: Computes measures grounded in the thermodynamic perspective of allostery to quantify ligand-induced changes in intrinsic protein dynamics.
• Allosteric site identification: Identifies potential allosteric and effector binding sites and characterizes interactions between regulatory and functional sites.
• Input requirement: Operates from a single protein structure provided as input.
• Protein scope: Accommodates a wide range of protein sizes, oligomerization states, and functional diversity.

Scientific Applications:

• Drug discovery: Identifies potential effector binding sites to support selection of targets for allosteric drug development.
• Protein dynamics analysis: Analyzes changes in protein dynamics upon ligand binding to elucidate functional mechanisms.

Methodology:

Applies theoretical concepts emphasizing the thermodynamic perspective of allostery to analyze how ligand interactions affect protein behavior and identify allosteric sites.