Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States.

ABSTRACT: Human hemoglobin (HbA) is one of the prototypal systems used to investigate structure-function relationships in proteins. Indeed, HbA has been used to develop the basic concepts of protein allostery, although the atomic-level mechanism underlying the HbA functionality is still highly debated. This is due to the fact that most of the three-dimensional structural information collected over the decades refers to the endpoints of HbA functional transition with little data available for the intermediate states. Here, we report molecular dynamics (MD) simulations by focusing on the relevance of the intermediate states of the protein functional transition unraveled by the crystallographic studies carried out on vertebrate Hbs. Fully atomistic simulations of the HbA T-state indicate that the prote

SUBMITTER: Balasco N 

PROVIDER: S-EPMC9473481 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature