ProteinsPlus Analyze Binding Site Similarity
Analyze binding site similarity and generate structural ensembles using SIENA (Structural Interaction fingerprint for ENsemble Analysis). Performs comprehensive binding site comparison across multiple protein structures to identify similar pockets for ensemble docking, virtual screening, or mutation analysis. Supports multiple modes: flexibility analysis (compare conformations), docking preparation (build ensemble), screening (find similar sites), mutation analysis (assess tolerance), and ligan…
Overview
Analyze binding site similarity and generate structural ensembles using SIENA (Structural Interaction fingerprint for ENsemble Analysis). Performs comprehensive binding site comparison across multiple protein structures to identify similar pockets for ensemble docking, virtual screening, or mutation analysis. Supports multiple modes: flexibility analysis (compare conformations), docking preparation (build ensemble), screening (find similar sites), mutation analysis (assess tolerance), and ligand pose comparison (compare binding modes). Returns aligned structures, binding site similarity scores, and structural ensembles. Critical for accounting for protein flexibility in structure-based drug design, understanding conformational diversity, and improving docking accuracy through ensemble approaches. Example: Use 'screening' mode on 1KZK to find proteins with similar ATP-binding sites.
Schema
JSON Schema the agent (or your API call) must match.
Examples (1)
Default ProteinsPlus Analyze Binding Site Similarity call
Identifiers
- Catalog ID
- tu_ProteinsPlus_analyze_binding_site_similarity
- Tool name
- ProteinsPlus_analyze_binding_site_similarity
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse, slow