FLEXR: automated multi-conformer model building using electron-density map sampling.

ABSTRACT: Protein conformational dynamics that may inform biology often lie dormant in high-resolution electron-density maps. While an estimated ∼18% of side chains in high-resolution models contain alternative conformations, these are underrepresented in current PDB models due to difficulties in manually detecting, building and inspecting alternative conformers. To overcome this challenge, we developed an automated multi-conformer modeling program, FLEXR. Using Ringer-based electron-density sampling, FLEXR builds explicit multi-conformer models for refinement. Thereby, it bridges the gap of detecting hidden alternate states in electron-density maps and including them in structural models for refinement, inspection and deposition. Using a series of high-quality crystal structures (0.8-1.85 Å resolut

SUBMITTER: Stachowski TR 

PROVIDER: S-EPMC10167668 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature