The carboxylation status of osteocalcin has important consequences for its structure and dynamics.

ABSTRACT:

Background

The carboxylation status of Osteocalcin (Ocn) not only influences formation and structure in bones but also has important endocrine functions affecting energy metabolism and expenditure. In this study, the role of γ-carboxylation of the glutamate residues in the structure-dynamics-function relationship in Ocn is investigated.

Methods

Three forms of Ocn, differentially carboxylated at the Glu-17, 21 and 24 residues, along with a mutated form of Ocn carrying Glu/Ala mutations, are modeled and simulated using molecular dynamics (MD) simulation in the presence of calcium ions.

Results

Characterization of the global conformational dynamics of Ocn, described in terms of the orientational variations within its 3-helical domain, highlights large structural variatio

SUBMITTER: Kapoor K 

PROVIDER: S-EPMC8843000 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature