StructureProfiler Dataset

The StructureProfiler Dataset[1] is a dataset identified by StructureProfiler for all structures in the PDB as of February 2018. It consists of a list with the PDB code, HET Code, Chain ID, and InfileID for each ligand that passes all requested quality tests for the ligand, its active site, and the overall structure in the “Combined” StructureProfiler configuration.

• Raw StructureProfiler Data: https://fiona.uni-hamburg.de/a8cfa805/resultsstructureprofilercombinedfilters.tar.gz
• List of Passing Ligands: https://academic.oup.com/bioinformatics/article/35/5/874/5075170#supplementary-data

To parse a user-defined set of PDB structures with StructureProfiler, we recommend using the REST service on the ProteinsPlus web server (https://proteins.plus/help/structurechecker_rest).

[1] Meyder, A.; Kampen, S.; Sieg, J.; Fährrolfes, R.; Friedrich, N. O.; Flachsenberg, F.; Rarey, M. StructureProfiler: An All-In-One Tool for 3D Protein Structure Profiling. Bioinformatics 2019, 35 (5), 874-876. DOI: https://doi.org/10.1093/bioinformatics/bty692