A curated rotamer library for common post-translational modifications of proteins.

ABSTRACT:

Motivation

Sidechain rotamer libraries of the common amino acids of a protein are useful for folded protein structure determination and for generating ensembles of intrinsically disordered proteins (IDPs). However, much of protein function is modulated beyond the translated sequence through the introduction of post-translational modifications (PTMs).

Results

In this work, we have provided a curated set of side chain rotamers for the most common PTMs derived from the RCSB PDB database, including phosphorylated, methylated, and acetylated sidechains. Our rotamer libraries improve upon existing methods such as SIDEpro, Rosetta, and AlphaFold3 in predicting the experimental structures for PTMs in folded proteins. In addition, we showcase our PTM libraries in full use by generati

SUBMITTER: Zhang O 

PROVIDER: S-EPMC11254353 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature