ASSIST v1- Active Site Similarity Search Tool

ASSIST v1- Active Site Similarity Search Tool identifies local structural similarities between an input protein and known catalytic sites to detect potential catalytic residues and predict functional class for uncharacterized proteins.

Key Features:

• Structural Similarity Search: Performs local structural comparisons between an input protein structure and a library of known catalytic sites to detect shared residue subsets and structural motifs.
• Geometric Hashing Approach: Uses a geometric hashing technique that stores information about residue pairs in a hash table for rapid retrieval and matching during comparisons.
• Functional Class Prediction: Predicts the functional class of unknown proteins based on detected structural similarities and has been validated against entries from the Catalytic Site Atlas.

Scientific Applications:

• Functional Annotation: Infers catalytic functions of uncharacterized proteins from structural data to support protein annotation efforts.
• Drug Discovery and Design: Identifies potential catalytic sites that can serve as targets for inhibitor or activator development in drug discovery campaigns.
• Protein Engineering: Guides modifications to protein active sites by revealing structurally conserved catalytic residue arrangements for engineering altered activity.

Methodology:

Input a protein structure; conduct local structural comparisons using geometric hashing to identify similar residue subsets between the input and known catalytic sites; predict potential catalytic functions and classify the protein based on these similarities.