Table 1.
Structural statistics for the 20 par3-PDZ3/VE-Cad conformers.
| Experimental constraints | PDB code: 2KOH | |
|---|---|---|
| Distance constraints | ||
| Long | 735 | |
| Medium [1<(i−j)≤5] | 254 | |
| Sequential [ (i−j)=1] | 383 | |
| Intra-residue [i=j] | 434 | |
| Inter-residue | 62 | |
| Total | 1868 | |
| Dihedral angle constraints (φ and ψ) | 114 | |
| Average atomic R.M.S.D. to the mean structure (Å) | ||
| Residues 8–16, 22–30,38–103 | ||
| Backbone ( Cα, C′, N) | 0.44 ± 0.07 | |
| Heavy atoms | 0.93 ± 0.09 | |
| Deviations from idealized covalent geometry | ||
| Bond lengths | RMSD (Å) | 0.019 |
| Torsion angle violations | RMSD (°) | 1.4 |
| WHATCHECK quality indicators | ||
| Z-score | −1.30 ± 0.20 | |
| RMS Z-score | ||
| Bond lengths | 0.88 ± 0.02 | |
| Bond angles | 0.71 ± 0.02 | |
| Bumps | 0 ± 0 | |
| Lennard-Jones energya (kJ mol−1) | −2,408 ± 51 | |
| Constraint violations | ||
| NOE distance | Number > 0.5 Å | 0 ± 0 |
| NOE distance | RMSD (Å) | 0.023 ± 0.001 |
| Torsion angle violations | Number > 5 ° | 0 ± 0 |
| Torsion angle violations | RMSD (°) | 0.674 ± 0.097 |
| Ramachandran statistics (% of all residues) | ||
| Most favored | 81.6 ± 3.2 | |
| Additionally allowed | 16.5 ± 3.0 | |
| Generously allowed | 1.1 ± 1.0 | |
| Disallowed | 0.7 ± 0.8 | |
a
Nonbonded energy was calculated in XPLOR-NIH.