PLIP 2021: expanding the scope of the protein-ligand interaction profiler to DNA and RNA.

ABSTRACT: With the growth of protein structure data, the analysis of molecular interactions between ligands and their target molecules is gaining importance. PLIP, the protein-ligand interaction profiler, detects and visualises these interactions and provides data in formats suitable for further processing. PLIP has proven very successful in applications ranging from the characterisation of docking experiments to the assessment of novel ligand-protein complexes. Besides ligand-protein interactions, interactions with DNA and RNA play a vital role in many applications, such as drugs targeting DNA or RNA-binding proteins. To date, over 7% of all 3D structures in the Protein Data Bank include DNA or RNA. Therefore, we extended PLIP to encompass these important molecules. We demonstrate the power of this

SUBMITTER: Adasme MF 

PROVIDER: S-EPMC8262720 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature