Comparative modeling and docking of chemokine-receptor interactions with Rosetta.

ABSTRACT: Chemokine receptors are a subset of G protein-coupled receptors defined by the distinct property of binding small protein ligands in the chemokine family. Chemokine receptors recognize their ligands by a mechanism that is distinct from other class A GPCRs that bind peptides or small molecules. For this reason, structural information on other ligand-GPCR interactions are only indirectly relevant to understanding the chemokine receptor interface. Additionally, the experimentally determined structures of chemokine-GPCR complexes represent less than 3% of the known interactions of this complex, multi-ligand/multi-receptor network. To enable predictive modeling of the remaining 97% of interactions, a general in silico protocol was designed to utilize existing chemokine receptor crystal structur

SUBMITTER: Wedemeyer MJ 

PROVIDER: S-EPMC7295663 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature