Improving macromolecular structure refinement with metal-coordination restraints.

ABSTRACT: Metals are essential components for the structure and function of many proteins. However, accurate modelling of their coordination environments remains a challenge due to the complexity and diversity of metal-coordination geometries. To address this, a method is presented for extracting and analysing coordination information, including bond lengths and angles, from the Crystallography Open Database. By using these data, comprehensive descriptions of metal-containing components are generated. A stereochemical information generator for a particular component within a specific macromolecule leverages an example PDB/mmCIF file containing the component to account for the actual surrounding environment. A matching process has been developed and implemented to align the derived metal structures w

SUBMITTER: Babai KH 

PROVIDER: S-EPMC11626771 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature