PoseEdit

Overview

PoseEdit automatically generates 2D diagrams of protein-ligand complexes, focusing on the interactions between protein and ligand. Interactions between molecules are estimated by an underlying interaction model that relies on atom types and simple geometric criteria. The structure mining tool GeoMine also uses this model to describe binding sites. In addition, users can manipulate the diagrams by translating, rotating, mirroring parts of the structure, adding additional interactions, or removing them. Furthermore, users can add individual labels or adjust available labels. Users can download the final 2D diagrams for a binding site of interest in JSON or SVG format.

Software Availability

We are offering PoseEdit as part of our ProteinsPlus web service. Please visit https://proteins.plus, upload your protein-ligand complex, and choose PoseEdit.

References

Diedrich, K.; Krause, B.; Berg, O.; Rarey, M. PoseEdit: Enhanced Ligand Binding Mode Communication by Interactive 2D Diagrams. J Comput Aided Mol Des 2023, 37 (10), 491-503. DOI: https://doi.org/10.1007/s10822-023-00522-4

User Interface