AlloMAPS 2

AlloMAPS 2 provides comprehensive datasets and computed maps that quantify allosteric energetics and the effects of mutations and small probe binding on protein intramolecular communication.

Key Features:

• Data Sources: Integrates predicted structures from AlphaFold (AFDB) and trRosetta for a wide array of Pfam domains.
• Allosteric Signalling Maps (ASMs): Quantify the allosteric effects induced by mutations within proteins.
• Allosteric Probing Maps (APMs): Quantify the impact of small probe binding on protein dynamics and function.
• Quality Assurance: Selects protein sets with reliable predicted structures from AFDB and trRosetta to ensure high-quality structural models.

Scientific Applications:

• Precision Medicine: Enables analysis of allosteric effects associated with pathological and rescue mutations to inform therapeutic targeting.
• Drug Design: Supports fragment-based design of allosteric effectors by providing allosteric signalling and probing fingerprints as starting points.
• Machine Learning Development: Provides exhaustive datasets suitable for training models to predict allosteric sites and effects.

Methodology:

Predicted structural models from AlphaFold (AFDB) and trRosetta are used for Pfam domains, and Allosteric Signalling Maps (ASMs) together with Allosteric Probing Maps (APMs) are integrated to analyze how mutations and small molecules modulate allosteric communication and energetics.