HKPocket

HKPocket catalogs 1717 kinase pockets from 255 human kinases to support structure-based drug discovery by providing pocket-level sequence, structural, and physicochemical annotations for targeting catalytic and non-catalytic sites.

Key Features:

• Extensive Data Collection: HKPocket encompasses 1717 kinase pockets derived from 255 human kinases, covering structural diversity across human kinases.
• Detailed Annotations: Each pocket is annotated with sequence data, three-dimensional structure, hydrophilic-hydrophobic properties, and essential interactions, together with druggability assessments.
• Cluster Analysis: The pockets are organized into 91 clusters based on structural similarities and positional features within kinase groups.
• Drug Screening Support: Pocket annotations support preliminary drug screening and the prediction/prioritization of binding affinities via analysis of sequence conservation, critical interactions, and hydrophobicity.
• Non-Catalytic Pocket Focus: Inclusion of non-catalytic pockets enables exploration of alternative therapeutic sites that may reduce off-target effects.
• Structural Files: PDB structure files (PSE) are associated with identified pockets for structural analysis.

Scientific Applications:

• Target Identification and Validation: Exploration of non-catalytic and catalytic pockets to identify and validate kinase targets.
• Lead Compound Screening: Initial screening and prioritization of lead compounds by matching ligand compatibility to pocket structural and physicochemical profiles.
• Drug Optimization: Refinement of lead compounds based on analysis of critical interactions, sequence conservation, and hydrophobicity within pockets.

Methodology:

Integration of sequence and structural data from various sources followed by clustering based on structural similarities and positional features.