Name
Title | ||
|---|---|---|
Congo Red Bound to -1-Proteinase Inhibitor As a Model of Supramolecular Ligand and Protein Complex |
Abstract | ||
|---|---|---|
The complex formation and structure of α-1-proteinase inhibitor with supramolecular ligand Congo Red was predicted using molecular mechanics and molecular dynamics simulation. A seven-molecule Congo Red ligand was introduced to the cleft in β-sheet “A” of an α-1-proteinase inhibitor in place of the peptide chain fragment (342-358) which occupies this locus in the cleaved form of the inhibitor. The striking similarity of Congo Red and peptide chain (342-358) insertion effects, observed by comparison of root mean square (r.m.s.)–distance plots as protein stability increased, confirmed the reliability of the constructed complex. The binding predicted theoretically for the one available cleft in the β-sheet, limited to a few Congo Red molecules, was verified experimentally. α-1-proteinase inhibitor was chosen for this study because of the known natural instability of its β-pleated sheet, but the model is believed to represent other Congo Red complexes involving proteins whose accessibility for dye penetration may be triggered by function-derived structural alterations or may be generated in unfolding conditions. |
Year | DOI | Venue |
|---|---|---|
1998 | 10.1016/S0097-8485(97)00014-4 | Computers & Chemistry |
DocType | Volume | Issue |
Journal | 22 | 1 |
ISSN | Citations | PageRank |
0097-8485 | 0 | 0.34 |
References | Authors | |
0 | 7 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Irena Roterman | 1 | 78 | 30.08 |
| Janina Rybarska | 2 | 1 | 2.38 |
| Leszek Konieczny | 3 | 67 | 22.55 |
| Marek Skowronek | 4 | 1 | 1.36 |
| Barbara Stopa | 5 | 2 | 4.19 |
| Barbara Piekarska | 6 | 2 | 4.53 |
| Grzegorz Bakalarski | 7 | 0 | 0.34 |