E001: Ser205 OG - Glu222 HE2¶
Probability density function¶
Hydrogen bonding¶
The following table presents the probability of the hydrogen bonding (within 2.5 Å).
| System | H bond |
|---|---|
| Reduced | 0.299 |
| Oxidized | 0.000 |
| Cu(I) | 1.122E-4 |
Quantitative¶
Reduced roGFP2
| Distance (Å) | Density |
|---|---|
| 1.40 | \(4.512 \times 10^{-08}\) |
| 1.81 | \(8.993 \times 10^{-01}\) |
| 3.02 | \(9.160 \times 10^{-04}\) |
| 4.54 | \(3.964 \times 10^{-01}\) |
| 8.69 | \(8.373 \times 10^{-08}\) |
| 8.99 | \(3.230 \times 10^{-08}\) |
| 9.19 | \(5.095 \times 10^{-22}\) |
Oxidized roGFP2
| Distance (Å) | Density |
|---|---|
| 2.42 | \(3.672 \times 10^{-259}\) |
| 2.82 | \(1.954 \times 10^{-04}\) |
| 3.93 | \(7.059 \times 10^{-01}\) |
| 7.67 | \(1.071 \times 10^{-95}\) |
| 7.88 | \(4.653 \times 10^{-04}\) |
roGFP2 and Cu(I)
| Distance (Å) | Density |
|---|---|
| 1.51 | \(1.681 \times 10^{-107}\) |
| 1.81 | \(2.529 \times 10^{-04}\) |
| 2.01 | \(3.264 \times 10^{-07}\) |
| 4.74 | \(5.484 \times 10^{-01}\) |
| 9.29 | \(1.166 \times 10^{-08}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.81 | -0.488 |
| 3.02 | 3.619 |
| 4.54 | 0.000 |
| 8.79 | 37.296 |
| 8.99 | 9.731 |
| 9.49 | 249.754 |
| 9.70 | 68.084 |
Oxidized roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.10 | 68.248 |
| 2.42 | 354.369 |
| 2.62 | 4.472 |
| 3.93 | -0.180 |
| 7.47 | 4.248 |
| 7.67 | 129.979 |
| 7.88 | 4.186 |
| 8.08 | 128.428 |
| 8.28 | 68.248 |
roGFP2 and Cu(I)
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.20 | 68.202 |
| 1.40 | 332.471 |
| 1.91 | 4.117 |
| 2.21 | 213.156 |
| 2.52 | 5.638 |
| 4.74 | -0.075 |
| 9.19 | 4.180 |
| 9.39 | 79.531 |
| 9.70 | 68.202 |
| 9.90 | 378.698 |