ZEAL: protein structure alignment based on shape similarity.

ABSTRACT:

Motivation

Most protein-structure superimposition tools consider only Cartesian coordinates. Yet, much of biology happens on the surface of proteins, which is why proteins with shared ancestry and similar function often have comparable surface shapes. Superposition of proteins based on surface shape can enable comparison of highly divergent proteins, identify convergent evolution and enable detailed comparison of surface features and binding sites.

Results

We present ZEAL, an interactive tool to superpose global and local protein structures based on their shape resemblance using 3D (Zernike-Canterakis) functions to represent the molecular surface. In a benchmark study of structures with the same fold, we show that ZEAL outperforms two other methods for shape-based superposit

SUBMITTER: Ljung F 

PROVIDER: S-EPMC10262298 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature