BioJava-ModFinder: identification of protein modifications in 3D structures from the Protein Data Bank

SUMMARY: We developed a new software tool, BioJava-ModFinder, for identifying protein modifications observed in 3D structures archived in the Protein Data Bank (PDB). Information on more than 400 types of protein modifications were collected and curated from annotations in PDB, RESID, and PSI-MOD. We divided these modifications into three categories: modified residues, attachment modifications, and cross-links. We have developed a systematic method to identify these modifications in 3D protein structures. We have integrated this package with the RCSB PDB web application and added protein modification annotations to the sequence diagram and structure display. By scanning all 3D structures in the PDB using BioJava-ModFinder, we identified more than 30 000 structures with protein modifications, which can be searched, browsed, and visualized on the RCSB PDB website. AVAILABILITY AND IMPLEMENTATION: BioJava-ModFinder is available as open source (LGPL license) at (https://github.com/biojava/biojava/tree/master/biojava-modfinder). The RCSB PDB can be accessed at http://www.rcsb.org.