The reporting functionality of Proasis4 has been greatly extended with the addition of the new option of Clustering Binding Site Atoms.For any set of overlaid structures in Proasis4, a comprehensive report is compiled that includes:
- overall similarity order for the set of binding sites
- structures grouped according to overall binding site similarity
- structures grouped according to ligand similarity
- residue labelling
- sequence variations
- residue flexibility according to RMSD about each protein atom, separately for mainchain and sidechain atoms
- atom-based cluster membership details, with separate reporting for mainchain and sidechain atoms
Two distinct clustering reports are created:
- a summary report that includes colour-coding of residues for each property, and
- a full report that provides detailed information for every binding site residue in each overlaid structure.
Reports can be created listing:
- only residues in close proximity to the ligand (more suited to chemists) and
- reports listing more distal residues (more interest to modellers/designers).
The new clustering report type provides a great deal of new information that was previously quite difficult to obtain, including details about binding site residue positions that are disordered or have distinct conformations.This latest Proasis4 extension provides a powerful new analysis tool that contributes key insights about protein targets for structure based drug design.
