Simplified geometric representations of protein structures identify complementary interaction interfaces.

ABSTRACT: Protein-protein interactions are critical to protein function, but three-dimensional (3D) arrangements of interacting proteins have proven hard to predict, even given the identities and 3D structures of the interacting partners. Specifically, identifying the relevant pairwise interaction surfaces remains difficult, often relying on shape complementarity with molecular docking while accounting for molecular motions to optimize rigid 3D translations and rotations. However, such approaches can be computationally expensive, and faster, less accurate approximations may prove useful for large-scale prediction and assembly of 3D structures of multi-protein complexes. We asked if a reduced representation of protein geometry retains enough information about molecular properties to predict pairwise

SUBMITTER: McCafferty CL 

PROVIDER: S-EPMC7855953 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature