Characterizing and Predicting Protein Hinges for Mechanistic Insight.

ABSTRACT: The functioning of proteins requires highly specific dynamics, which depend critically on the details of how amino acids are packed. Hinge motions are the most common type of large motion, typified by the opening and closing of enzymes around their substrates. The packing and geometries of residues are characterized here by graph theory. This characterization is sufficient to enable reliable hinge predictions from a single static structure, and notably, this can be from either the open or the closed form of a structure. This new method to identify hinges within protein structures is called PACKMAN. The predicted hinges are validated by using permutation tests on B-factors. Hinge prediction results are compared against lists of manually curated hinge residues, and the results suggest that P

SUBMITTER: Khade PM 

PROVIDER: S-EPMC7029793 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature