PDBcor: An Automated Correlation Extraction Calculator for Multi-State Protein Structures

Allostery and correlated motion are key elements linking protein dynamics with mechanisms of action proteins. Here we present PDBCor, an automated unbiased method for the detection analysis motions from experimental multi-state structures using torsion angle distance statistics that does not require any structure superposition. Clustering conformers allows us to extract correlations in form mutual information based on theory. With PDBcor, elucidated WW domain PIN1, GB3, enzyme cyclophilin line reported findings. Correlations extracted PDBcor can be utilized subsequent assays including NMR optimization validation. As a guide interpretation results, provide series ensembles exhibit different levels correlation, non-correlated, locally correlated, globally ensembles.