Pose diagrams are a widely accepted visualization form for protein-ligand complexes. Well-known from biochemistry and pharmacology text books, they are extremely helpful for getting a quick overview of the interactions in a molecular complex. Poseview, developed in 2007, belong to the most widely applied software tools for the automatic generation of pose diagrams. Poseview diagrams can, for example, be found for many protein-ligand complex structures in the Protein Databank (PDB). PoseView, is unique in the sense that small molecules as well as interacting residues are drawn in atomic detail following chemical structure drawing guidelines.<br/>Here, we present PoseView-2, a complete reimplementation based on the NAOMI framework. Several substantial extensions have been developed making PoseView-2 a valuable tool for the visual inspection of protein-ligand complex collections. For preprocessing, Protoss is applied to define the protonation as well as tautomeric form of the protein and ligand. Among other features, Poseview-2 comes with a semi-manual drawing mode. Starting with a pose diagram automatically generated from a 3D structure, an interactive mode has been created allowing to manually adapt the location of amino acids in the vicinity of the ligand. In this presentation, the methodology behind Poseview-2 will be briefly described. Many applications related to daily use cases will demonstrate the practical aspects of PoseView-2.

Semi-interactive creation of 2D protein-ligand pose diagrams with PoseView-2

253rd National Meeting (2017)

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