Mixed mechanism of conformational selection and induced fit as a molecular recognition process in the calreticulin family of proteins.

ABSTRACT: The fundamental question on the mechanism of molecular recognition during ligand binding has attracted a lot of scientific scrutiny. The two competing theories of ligand binding-"induced fit" and "conformational selection" have been proposed to explain biomolecular recognition. Since exploring a family of proteins with similar structural architectures and conserved functional roles can provide valuable insight into the significance of molecular structure and function, we performed molecular dynamics simulations on the calreticulin family of proteins, which specifically recognize monoglucosylated N-glycan during the protein folding process. Atomistic simulations of lectins in free and bound forms demonstrated that they exist in several conformations spanning from favorable to unfavorable fo

SUBMITTER: Mamidi AS 

PROVIDER: S-EPMC9744295 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature