Table 1 NMR restraints and structural statistics for the free KRAS-G4 and its complex with berberine and coptisine
KRAS-G4 | BER-KRAS-G4 | COP-KRAS-G4 | |
|---|---|---|---|
NOE-Based Distance Restraints | |||
Total | 745 | 728 | 686 |
Intra-residue | 516 | 446 | 432 |
Inter-residue | |||
Sequential | 156 | 185 | 163 |
Long-range | 73 | 60 | 54 |
Ligand-G4 | - | 37 | 37 |
Other restraints | |||
Hydrogen bonds | 48 | 48 | 48 |
Torsion angles | 24 | 24 | 24 |
G-tetrad planarity | 48 | 48 | 48 |
Structural statistics | |||
Pairwise heavy atom RMSD (Å) | |||
G-tetrad core | 0.58 ± 0.21 | 0.58 ± 0.17 | 0.49 ± 0.15 |
All residues | 0.71 ± 0.21 | 0.75 ± 0.16 | 0.64 ± 0.14 |
Restraint violations (Å) | |||
Max. NOE | 0.12 | 0.14 | 0.12 |
Mean NOE | 0.001 ± 0.006 | 0.002 ± 0.010 | 0.001 ± 0.008 |
