| Title |
Computational modeling of the dizinc–ferroxidase complex of human H ferritin: direct comparison of the density functional theory calculated and experimental structures
|
|---|---|
| Published in |
JBIC Journal of Biological Inorganic Chemistry, July 2009
|
| DOI | 10.1007/s00775-009-0563-z |
| Pubmed ID | |
| Authors |
R. C. Binning, Daniel E. Bacelo |
| Abstract |
Density functional theory optimizations of structures of dizinc(II) complexes with a six-residue model of the ferroxidase center of human H ferritin have been performed and the results compared with the crystallographically determined structure of the complex as presented in Protein Data Bank file 2CEI. The model employs the full structures of Glu27, Glu62, His65, Glu107, Gln141, and Ala144, and the structural effect of Tyr34 is also examined. The mean absolute deviation from experiment of atomic positions in the best calculated structures is less than 0.3 A. The experimental structure is reproduced well enough to determine the coordination environment of the metal ions. Each zinc(II) center is pentacoordinate with a single water ligand, and the two centers are bridged by a hydroxide ion. Ala144 interacts weakly and repulsively with the rest of the complex. Tyr34 displays a weak attraction through a hydrogen bond to Glu107 that affects the orientation of that group. |
Mendeley readers
The data shown below were compiled from readership statistics for 12 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 8% |
| Argentina | 1 | 8% |
| Unknown | 10 | 83% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Professor > Associate Professor | 3 | 25% |
| Researcher | 2 | 17% |
| Professor | 2 | 17% |
| Other | 1 | 8% |
| Student > Doctoral Student | 1 | 8% |
| Other | 3 | 25% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 6 | 50% |
| Biochemistry, Genetics and Molecular Biology | 2 | 17% |
| Materials Science | 2 | 17% |
| Physics and Astronomy | 1 | 8% |
| Linguistics | 1 | 8% |
| Other | 0 | 0% |
Attention Score in Context
This research output has an Altmetric Attention Score of 3. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 04 October 2017.
All research outputs
#7,863,403
of 23,842,189 outputs
Outputs from JBIC Journal of Biological Inorganic Chemistry
#189
of 664 outputs
Outputs of similar age
#38,566
of 112,465 outputs
Outputs of similar age from JBIC Journal of Biological Inorganic Chemistry
#1
of 6 outputs
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