G006: Cro66 OH to His148 HD1¶
Probability density function¶
Hydrogen bonding¶
The following table presents the probability of the hydrogen bonding (within 2.5 Å).
| System | H bond |
|---|---|
| Reduced | 0.486 |
| Oxidized | 0.691 |
| Cu(I) | 0.339 |
| Na+ | 0.347 |
Quantitative¶
Reduced roGFP2
| Distance (Å) | Density |
|---|---|
| 1.40 | \(4.051 \times 10^{-06}\) |
| 1.85 | \(1.100 \times 10^{+00}\) |
| 2.76 | \(9.645 \times 10^{-02}\) |
| 3.97 | \(4.307 \times 10^{-01}\) |
| 6.43 | \(3.659 \times 10^{-05}\) |
| 6.73 | \(5.615 \times 10^{-07}\) |
Oxidized roGFP2
| Distance (Å) | Density |
|---|---|
| 1.45 | \(5.037 \times 10^{-06}\) |
| 1.91 | \(1.537 \times 10^{+00}\) |
| 3.16 | \(1.555 \times 10^{-01}\) |
| 3.41 | \(1.653 \times 10^{-01}\) |
| 6.33 | \(9.220 \times 10^{-05}\) |
| 6.48 | \(2.077 \times 10^{-04}\) |
| 6.73 | \(3.988 \times 10^{-05}\) |
| 6.98 | \(1.119 \times 10^{-06}\) |
roGFP2 and Cu(I)
| Distance (Å) | Density |
|---|---|
| 1.40 | \(4.221 \times 10^{-07}\) |
| 1.96 | \(6.519 \times 10^{-01}\) |
| 2.76 | \(1.896 \times 10^{-01}\) |
| 3.77 | \(4.064 \times 10^{-01}\) |
| 6.58 | \(6.428 \times 10^{-05}\) |
| 6.73 | \(8.047 \times 10^{-05}\) |
| 6.98 | \(1.327 \times 10^{-07}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.85 | -0.559 |
| 2.76 | 0.892 |
| 3.97 | -0.000 |
| 6.43 | 5.588 |
| 8.49 | 409.423 |
| 8.59 | 68.133 |
Oxidized roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.91 | -1.478 |
| 3.16 | -0.112 |
| 3.41 | -0.149 |
| 6.33 | 4.318 |
| 6.48 | 3.833 |
| 6.73 | 4.817 |
| 8.24 | 388.198 |
| 8.34 | 67.414 |
| 9.95 | 67.414 |
roGFP2 and Cu(I)
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.96 | -0.326 |
| 2.76 | 0.411 |
| 3.77 | -0.044 |
| 6.58 | 5.174 |
| 6.73 | 5.040 |
| 8.54 | 399.191 |
| 8.64 | 68.055 |