Table II.
Structural Statistics of PpPutA45-O2-14 Complexa
| Docking Statistics | |
|---|---|
| Evdwb (kcal/mol) | −638 ± 11 |
| Eelecb (kcal/mol) | −4194 ± 53 |
| Cluster populationc | 25 |
| AIR-energy (kcal/mol) | 103 ± 8 |
| AIR-violations > 0.5 Å | 34.9 ± 2.9 |
| AIR RMS (Å) | 1.61 ± 0.07 |
|
| |
| Structural Statistics
| |
| RMSD backboned | |
| Interface all | 0.87 ± 0.37 |
| All | 0.88 ± 0.36 |
| PutA45 | 0.66 ± 0.20 |
| O2-14 | 1.29 ± 0.25 |
| BSAe (Å) | 1779 ± 134 |
|
| |
| Ramachandran Analysis
| |
| Most favored (%) | 91.5 ± 1.3 |
| Additional allowed (%) | 8.3 ± 1.3 |
| Generously allowed (%) | 0.12 ± 0.37 |
| Disallowed (%) | 0 |
a
The reported values for the solution structure are averages and standard deviations over the 10 final structures.
b
The non-bonded energies Evdw and Eelec were calculated with an 8.5 Å cutoff using the OPLS59 nonbonded parameters from the parallhdg5.3.pro parameter file.60
c
Number of structures in the lowest energy cluster out of 200 structures
d
Average RMSD from the average structure
e
Buried Surface area (calculated with NACCESS61)