title: High temperature unfolding of a truncated hemoglobin by molecular dynamics simulation.
abstract: Heme containing proteins are associated with peroxidase activity. The proteins like hemoglobin, myoglobins, cytochrome c and micro-peroxidase other than peroxidases have been shown to exhibit weak peroxidase-like activity. This weak peroxidase-like activity in hemoglobin-like molecules is due to heme moiety. We conducted molecular dynamics (MD) studies to decipher the unfolding path of Ba-Glb (a truncated hemoglobin from Bacillus anthracis) and the role of heme moiety to its unfolding path. The similar unfolding path is also observed in vitro by UV/VIS spectroscopy. The data confirmed that the unfolding of Ba-Glb follows a three state process with a meta-stable (intermediate) state between the native and unfolded conformations. The present study is supported by several unfolding parameters like root-mean-square-deviation (RMSD), dictionary of protein secondary structure (DSSP), and free energy landscape. Understanding the structure of hemoglobin like proteins in unicellular dreaded pathogens like B. anthracis will pave way for newer drug discovery targets and in the disease management of anthrax.
authors.affiliation: Department of Microbiology, C.C.S. University, Meerut, UP, India. ravidattasharma@gmail.com
authors.forename: Ravi Datta
authors.initials: RD
authors.lastname: Sharma
authors.forename: Rajnee
authors.initials: R
authors.lastname: Kanwal
authors.forename: Andrew M
authors.initials: AM
authors.lastname: Lynn
authors.forename: Prerna
authors.initials: P
authors.lastname: Singh
authors.forename: Syed Tazeen
authors.initials: ST
authors.lastname: Pasha
authors.forename: Tasneem
authors.initials: T
authors.lastname: Fatma
authors.forename: Safdar
authors.initials: S
authors.lastname: Jawaid
mesh_terms: D001408:Bacillus anthracis / Q000737:chemistry; D001426:Bacterial Proteins / Q000737:chemistry; D006418:Heme / Q000737:chemistry; D006454:Hemoglobins / Q000737:chemistry*; D006358:Hot Temperature; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D011489:Protein Denaturation; D058767:Protein Unfolding
chemical_list: D001426:Bacterial Proteins; D006454:Hemoglobins; D006418:Heme