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New Vistas on the Recruiting of Ferrous Iron and Dioxygen by Ferritins: A Case Study of the Escherichia coli 24‐mer Ferritin by All‐Atom Molecular Dynamics in Aqueous Medium
Author(s) -
Pietra Francesco
Publication year - 2018
Publication title -
chemistry and biodiversity
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.427
H-Index - 70
eISSN - 1612-1880
pISSN - 1612-1872
DOI - 10.1002/cbdv.201800197
Subject(s) - chemistry , ferritin , helix bundle , ceruloplasmin , ligand (biochemistry) , ferrous , aqueous solution , molecular dynamics , crystallography , bundle , helix (gastropod) , periplasmic space , escherichia coli , biophysics , protein structure , biochemistry , computational chemistry , receptor , organic chemistry , gene , biology , ecology , materials science , snail , composite material
It is shown here that Fe 2+ and O 2 ligands are displaced from the ferroxidase center of the C1 four‐helix bundle of E . coli 24‐mer ferritin under molecular dynamics ( MD ) aided by a randomly oriented external force applied to the ligand. Under these conditions, ligand egress toward the external aqueous medium occurs preferentially from the same four‐helix bundle, in the case of O 2 , or other bundle, in the case of Fe 2 . Viewing ligand egress from the protein as the microscopic reverse of ligand influx into the protein under unbiased MD , these findings challenge current views that preferential gates for recruitment of Fe 2+ are 3‐fold channels with human ferritin, or the short path from the ferroxidase center to H93 with bacterial ferritins.