BANΔIT: B'-factor Analysis for Drug Design and Structural Biology

The analysis of B-factor profiles from X-ray protein structures can be utilized for structure-based drug design since protein mobility changes have been associated with the quality of protein-ligand interactions. With the BAN Delta IT (B'-factor analysis and Delta B' interpretation toolkit), we have developed a JavaScript-based browser application that provides a graphical user interface for the normalization and analysis of B'-factor profiles. To emphasize the usability for rational drug design applications, we have analyzed a selection of crystallographic protein-ligand complexes and have given exemplary conclusions for further drug optimization including the development of a B'-factor-supported pharmacophore model for SARS CoV-2 main protease inhibitors. BAN Delta IT is available online at https://bandit.uni-mainz.de. The source code can be downloaded from https://github.com/FBarthels/BANDIT.

Automated summary

The study utilizes B-factor analysis of X-ray protein structures to provide a new tool and method for structure-based drug design. By analyzing crystallographic protein-ligand complexes, important references are provided for further drug optimization.