Image-centric compression of protein structures improves space savings

Abstract

Abstract Background Because of the rapid generation of data, the study of compression algorithms to reduce storage and transmission costs is important to bioinformaticians. Much of the focus has been on sequence data, including both genomes and protein amino acid sequences stored in FASTA files. Current standard practice is to use an ordinary lossless compressor such as gzip on a sequential list of atomic coordinates, but this approach expends bits on saving an arbitrary ordering of atoms, and it also prevents reordering the atoms for compressibility. The standard MMTF and BCIF file formats extend this approach with custom encoding of the coordinates. However, the brand new Foldcomp tool introduces a new paradigm of compressing local angles, to great effect. In this article, we explore a different paradigm, showing for the first time that image-based compression using global angles can also significantly improve compression ratios. To this end, we implement a prototype compressor ‘PIC’, specialized for point clouds of atom coordinates contained in PDB and mmCIF files. PIC maps the 3D data to a 2D 8-bit greyscale image and leverages the well developed PNG image compressor to minimize the size of the resulting image, forming the compressed file. Results PIC outperforms gzip in terms of compression ratio on proteins over 20,000 atoms in size, with a savings over gzip of up to 37.4% on the proteins compressed. In addition, PIC’s compression ratio increases with protein size. Conclusion Image-centric compression as demonstrated by our prototype PIC provides a potential means of constructing 3D structure-aware protein compression software, though future work would be necessary to make this practical.