Integrative Modeling of Protein-Polypeptide Complexes by Bayesian Model Selection using AlphaFold and NMR Chemical Shift Perturbation Data.

ABSTRACT: Protein-polypeptide interactions, including those involving intrinsically-disordered peptides and intrinsically-disordered regions of protein binding partners, are crucial for many biological functions. However, experimental structure determination of protein-peptide complexes can be challenging. Computational methods, while promising, generally require experimental data for validation and refinement. Here we present CSP_Rank, an integrated modeling approach to determine the structures of protein-peptide complexes. This method combines AlphaFold2 (AF2) enhanced sampling methods with a Bayesian conformational selection process based on experimental Nuclear Magnetic Resonance (NMR) Chemical Shift Perturbation (CSP) data and AF2 confidence metrics. Using a curated dataset of 108 protei

SUBMITTER: Benavides TL 

PROVIDER: S-EPMC11430059 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature