G010: Cro66 OH to Thr203 HG1¶
Probability density function¶
Hydrogen bonding¶
The following table presents the probability of the hydrogen bonding (within 2.5 Å).
| System | H bond |
|---|---|
| Reduced | 0.191 |
| Oxidized | 0.009 |
| Cu(I) | 0.619 |
| Na+ | 0.299 |
Quantitative¶
Reduced roGFP2
| Distance (Å) | Density |
|---|---|
| 1.30 | \(2.240 \times 10^{-06}\) |
| 1.75 | \(5.014 \times 10^{-01}\) |
| 2.71 | \(5.294 \times 10^{-03}\) |
| 3.97 | \(1.682 \times 10^{-01}\) |
| 4.47 | \(1.025 \times 10^{-01}\) |
| 5.32 | \(5.259 \times 10^{-01}\) |
| 7.84 | \(7.385 \times 10^{-07}\) |
Oxidized roGFP2
| Distance (Å) | Density |
|---|---|
| 1.40 | \(8.339 \times 10^{-13}\) |
| 1.80 | \(1.957 \times 10^{-02}\) |
| 2.36 | \(1.074 \times 10^{-03}\) |
| 2.71 | \(1.447 \times 10^{-03}\) |
| 3.01 | \(2.443 \times 10^{-03}\) |
| 3.11 | \(3.562 \times 10^{-03}\) |
| 3.31 | \(1.431 \times 10^{-03}\) |
| 3.41 | \(2.912 \times 10^{-03}\) |
| 3.51 | \(2.078 \times 10^{-03}\) |
| 5.83 | \(9.550 \times 10^{-01}\) |
| 7.44 | \(1.541 \times 10^{-08}\) |
roGFP2 and Cu(I)
| Distance (Å) | Density |
|---|---|
| 1.35 | \(3.272 \times 10^{-05}\) |
| 1.75 | \(1.553 \times 10^{+00}\) |
| 2.56 | \(4.015 \times 10^{-02}\) |
| 3.16 | \(1.151 \times 10^{-01}\) |
| 3.61 | \(9.307 \times 10^{-02}\) |
| 4.47 | \(1.701 \times 10^{-01}\) |
| 7.28 | \(1.128 \times 10^{-07}\) |
Potential of mean force¶
Quantitative¶
Reduced roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.75 | 0.027 |
| 2.71 | 2.740 |
| 3.97 | 0.679 |
| 4.47 | 0.974 |
| 5.32 | -0.001 |
| 9.35 | 395.933 |
| 9.45 | 68.251 |
Oxidized roGFP2
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.80 | 1.869 |
| 2.36 | 3.600 |
| 2.71 | 3.422 |
| 2.91 | 2.971 |
| 3.01 | 3.110 |
| 3.11 | 2.885 |
| 3.31 | 3.429 |
| 3.41 | 3.005 |
| 3.51 | 3.206 |
| 5.83 | -0.448 |
| 7.94 | 329.204 |
| 8.04 | 68.160 |
roGFP2 and Cu(I)
| Distance (Å) | PMF [kcal/mol] |
|---|---|
| 1.75 | -1.664 |
| 2.56 | 0.515 |
| 3.16 | -0.113 |
| 3.61 | 0.013 |
| 4.47 | -0.346 |
| 8.59 | 400.452 |
| 8.69 | 67.233 |