3-D substructure search by transitive closure in AlphaFold database.

ABSTRACT: Identifying structural relationships between proteins is crucial for understanding their functions and evolutionary histories. We present ISS_ProtSci, a Python package designed for structural similarity searches within the AlphaFold Database v2 (AFDB2). ISS_ProtSci incorporates DaliLite to identify geometrically similar structures and uses a transitive closure algorithm to iteratively explore neighboring shells of proteins. The precomputed all-against-all comparisons generated by Foldseek, chosen for its speed, are validated by DaliLite for precision. Search results are annotated with metadata from UniProtKB and Pfam protein family classifications, using hmmsearch to identify protein domains. Outputs, including Dali pairwise alignment data, are provided in TSV format for easy filtering and

SUBMITTER: Liu H 

PROVIDER: S-EPMC12095923 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature