G003: Cro66 OH - Tyr145 HH¶
Probability density function¶
Hydrogen bonding¶
The following table presents the probability of the hydrogen bonding (within 2.5 Å).
| System | H bond |
|---|---|
| Reduced | 0.612 |
| Oxidized | 0.795 |
| Cu(I) | 0.641 |
| Na+ | 0.671 |
Quantitative¶
Reduced roGFP2
| Distance (Å) | Density |
|---|---|
| 1.35 | \(4.617 \times 10^{-06}\) |
| 1.80 | \(1.191 \times 10^{+00}\) |
| 2.86 | \(2.068 \times 10^{-01}\) |
| 3.21 | \(2.265 \times 10^{-01}\) |
| 6.28 | \(1.501 \times 10^{-04}\) |
| 6.43 | \(5.455 \times 10^{-04}\) |
| 6.68 | \(3.658 \times 10^{-04}\) |
| 6.83 | \(3.987 \times 10^{-04}\) |
| 7.08 | \(1.547 \times 10^{-04}\) |
| 7.18 | \(1.977 \times 10^{-04}\) |
| 7.39 | \(5.268 \times 10^{-07}\) |
| 7.54 | \(7.383 \times 10^{-05}\) |
| 7.64 | \(2.556 \times 10^{-06}\) |
Oxidized roGFP2
| Distance (Å) | Density |
|---|---|
| 1.40 | \(1.511 \times 10^{-04}\) |
| 1.80 | \(1.576 \times 10^{+00}\) |
| 5.12 | \(8.571 \times 10^{-04}\) |
| 5.27 | \(1.507 \times 10^{-03}\) |
| 5.37 | \(1.189 \times 10^{-03}\) |
| 5.53 | \(1.844 \times 10^{-03}\) |
| 5.73 | \(3.165 \times 10^{-04}\) |
| 5.98 | \(1.035 \times 10^{-03}\) |
| 6.13 | \(5.116 \times 10^{-04}\) |
| 6.18 | \(5.260 \times 10^{-04}\) |
| 6.68 | \(4.427 \times 10^{-04}\) |
| 6.88 | \(6.946 \times 10^{-04}\) |
| 6.98 | \(2.481 \times 10^{-04}\) |
| 7.39 | \(8.754 \times 10^{-06}\) |
| 7.54 | \(2.453 \times 10^{-04}\) |
| 7.69 | \(2.339 \times 10^{-04}\) |
| 7.79 | \(2.832 \times 10^{-04}\) |
| 7.94 | \(1.338 \times 10^{-06}\) |
| 8.09 | \(1.123 \times 10^{-04}\) |
| 8.29 | \(5.492 \times 10^{-06}\) |
| 8.39 | \(1.487 \times 10^{-05}\) |
| 8.49 | \(6.352 \times 10^{-06}\) |
roGFP2 and Cu(I)
| Distance (Å) | Density |
|---|---|
| 1.30 | \(9.381 \times 10^{-06}\) |
| 1.75 | \(1.413 \times 10^{+00}\) |
| 3.06 | \(5.204 \times 10^{-02}\) |
| 3.16 | \(5.278 \times 10^{-02}\) |
| 4.42 | \(2.451 \times 10^{-01}\) |
| 5.47 | \(3.763 \times 10^{-02}\) |
| 5.63 | \(3.879 \times 10^{-02}\) |
| 7.18 | \(3.568 \times 10^{-07}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.80 | -0.991 |
| 2.86 | 0.053 |
| 3.21 | -0.001 |
| 6.28 | 4.363 |
| 6.43 | 3.593 |
| 6.68 | 3.831 |
| 6.83 | 3.780 |
| 7.08 | 4.344 |
| 7.18 | 4.198 |
| 7.39 | 7.732 |
| 7.54 | 4.786 |
| 8.74 | 377.952 |
| 8.84 | 67.749 |
Oxidized roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.80 | -1.517 |
| 5.12 | 2.964 |
| 5.27 | 2.627 |
| 5.37 | 2.769 |
| 5.53 | 2.507 |
| 5.73 | 3.558 |
| 5.98 | 2.851 |
| 6.13 | 3.272 |
| 6.18 | 3.255 |
| 6.68 | 3.358 |
| 6.88 | 3.089 |
| 6.98 | 3.703 |
| 7.28 | 3.611 |
| 7.39 | 5.697 |
| 7.49 | 3.964 |
| 7.69 | 3.738 |
| 7.79 | 3.624 |
| 7.94 | 6.817 |
| 8.09 | 4.175 |
| 8.29 | 5.975 |
| 8.39 | 5.381 |
| 9.25 | 386.067 |
| 9.35 | 67.389 |
roGFP2 and Cu(I)
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.75 | -1.952 |
| 3.06 | 0.016 |
| 3.16 | 0.008 |
| 4.42 | -0.908 |
| 5.47 | 0.210 |
| 5.63 | 0.191 |
| 8.84 | 399.907 |
| 8.94 | 66.890 |