Protein Ensemble Database

Protein Ensemble Database provides a repository of structural ensembles for intrinsically disordered proteins (IDPs) and associated metadata to support analysis of ensemble models and integration with experimental restraints.

Key Features:

• Data deposition: Accepts deposition of structural ensembles and associated metadata for ensemble models of IDPs.
• Repository size: Contains 162 entries and 242 structural ensembles.
• IDP focus: Concentrates on intrinsically disordered proteins (IDPs) and their structural ensembles.
• Ensemble generation methods: Represents a broad range of state-of-the-art ensemble generation methods.
• Curation and quality control: Uses a submission process with automatic and manual evaluation and biocurators who incorporate structured metadata describing ensemble generation methodology, experimental constraints, and conditions.
• Search and cross-references: Provides an advanced search engine for complex queries across all entry fields and cross-references to DisProt, MobiDB, BMRB, and SASBDB.

Scientific Applications:

• Atomic-level analysis of IDP function: Enables investigation of structural dynamics and ensemble properties to support atomic-level interpretation of IDP behavior.
• Structure-based drug design: Supports rational, structure-based design of drugs targeting intrinsically disordered proteins by providing ensemble models and associated constraints.
• Method benchmarking and comparison: Facilitates comparative assessment and benchmarking of ensemble generation methods.
• Integration with experimental data: Allows incorporation and interpretation of experimental constraints and conditions alongside ensemble models.

Methodology:

The submission workflow integrates automatic and manual evaluation steps; biocurators add structured metadata describing ensemble generation methodology and experimental constraints and conditions; and an advanced search engine enables complex queries and cross-references to DisProt, MobiDB, BMRB, and SASBDB.