ArticleBiophysical journal2007
Molecular dynamics simulation of deoxy and carboxy murine neuroglobin in water.
Article in Biophysical journal, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed, 47 citations in OpenAlex.
- Structural and (Pseudo-)Enzymatic Properties of Neuroglobin: Its Possible Role in Neuroprotection.Cells · 2021Review
- Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments.IUCrJ · 2019Article
- Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating.Scientific reports · 2019Article
- Impact of A90P, F106L and H64V mutations on neuroglobin stability and ligand binding kinetics.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2019Article
- Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin.Structural dynamics (Melville, N.Y.) · 2018Article
- Dynamic features of carboxy cytoglobin distal mutants investigated by molecular dynamics simulations.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2016Article
- Effects of distal mutation on the dynamic properties of carboxycytoglobin: a molecular dynamics simulation study.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2013Article
- Glyceride lipid formulations: molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients.Pharmaceutical research · 2013Article
- Crucial roles of Glu60 in human neuroglobin as a guanine nucleotide dissociation inhibitor and neuroprotective agent.PloS one · 2013Article
- Human neuroglobin functions as an oxidative stress-responsive sensor for neuroprotection.The Journal of biological chemistry · 2012Article
- Dynamics of a myoglobin mutant enzyme: 2D IR vibrational echo experiments and simulations.Journal of the American Chemical Society · 2010Article
- Probing the role of the internal disulfide bond in regulating conformational dynamics in neuroglobin.Biophysical journal · 2010Article
- Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions.Journal of molecular modeling · 2010Article
- Ligand migration through the internal hydrophobic cavities in human neuroglobin.Proceedings of the National Academy of Sciences of the United States of America · 2009Article
- The structure of neuroglobin at high Xe and Kr pressure reveals partial conservation of globin internal cavities.Biophysical journal · 2009Article
- Molecular dynamics simulation of the neuroglobin crystal: comparison with the simulation in solution.Biophysical journal · 2008Article
- Disulfide bond influence on protein structural dynamics probed with 2D-IR vibrational echo spectroscopy.Proceedings of the National Academy of Sciences of the United States of America · 2007Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Globins are respiratory proteins that reversibly bind dioxygen and other small ligands at the iron of a heme prosthetic group. Hemoglobin and myoglobin are the most prominent members of this protein family. Unexpectedly a few years ago a new member was discovered and called neuroglobin (Ngb), being predominantly expressed in the brain. Ngb is a single polypeptide of 151 amino acids and despite the small sequence similarity with other globins, it displays the typical globin fold. Oxygen, nitric oxide, or carbon monoxide can displace the distal histidine which, in ferrous Ngb as well as in ferric Ngb, is bound to the iron, yielding a reversible adduct. Recent crystallographic data on carboxy Ngb show that binding of an exogenous ligand is associated to structural changes involving heme sliding and a topological reorganization of the internal cavities; in particular, the huge internal tunnel that connects the bulk with the active site, peculiar to Ngb, is heavily reorganized. We report the results of extended (90 ns) molecular dynamics simulations in water of ferrous deoxy and carboxy murine neuroglobin, which are both coordinated on the distal site, in the latter case by CO and in the former one by the distal His(64)(E7). The long timescale of the simulations allowed us to characterize the equilibrated protein dynamics and to compare protein structure and dynamical behavior coupled to the binding of an exogenous ligand. We have characterized the heme sliding motion, the topological reorganization of the internal cavities, the dynamics of the distal histidine, and particularly the conformational change of the CD loop, whose flexibility depends ligand binding.
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