Portal de Periódicos da CAPES

PLIP: fully automated protein–ligand interaction profiler

2015; Oxford University Press; Volume: 43; Issue: W1 Linguagem: Inglês

10.1093/nar/gkv315

1362-4962

Sebastian Salentin, Sven B. Schreiber, V. Joachim Haupt, Melissa F. Adasme, Michael Schroeder,

Protein Structure and Dynamics

The characterization of interactions in protein-ligand complexes is essential for research in structural bioinformatics, drug discovery and biology.However, comprehensive tools are not freely available to the research community.Here, we present the protein-ligand interaction profiler (PLIP), a novel web service for fully automated detection and visualization of relevant non-covalent proteinligand contacts in 3D structures, freely available at projects.biotec.tu-dresden.de/plip-web.The input is either a Protein Data Bank structure, a protein or ligand name, or a custom protein-ligand complex (e.g. from docking).In contrast to other tools, the rule-based PLIP algorithm does not require any structure preparation.It returns a list of detected interactions on single atom level, covering seven interaction types (hydrogen bonds, hydrophobic contacts, pi-stacking, pi-cation interactions, salt bridges, water bridges and halogen bonds).PLIP stands out by offering publication-ready images, PyMOL session files to generate custom images and parsable result files to facilitate successive data processing.The full python source code is available for download on the website.PLIP's command-line mode allows for high-throughput interaction profiling.