GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules.

ABSTRACT: A detailed understanding of ligand-protein interaction is essential for developing rational drug-design strategies. In recent years, technological advances in cryo-electron microscopy (cryo-EM) brought a new era to the structural determination of biological macromolecules and assemblies at high resolution, marking cryo-EM as a promising tool for studying ligand-protein interactions. However, even in high-resolution cryo-EM results, the densities for the bound small-molecule ligands are often of lower quality due to their relatively dynamic and flexible nature, frustrating their accurate coordinate assignment. To address the challenge of ligand modeling in cryo-EM maps, here we report the development of GOLEM (Genetic Optimization of Ligands in Experimental Maps), an automated and robust li

SUBMITTER: Zhao Z 

PROVIDER: S-EPMC12016184 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature