Table 2. Interactions between important AURKA and AURKB residues and three inhibitors (all values in kcal/mol).
| Inhibitor | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| HPM | MPY | VX6 | ||||||||
| AURKs | Key residues | Total | Sidechain | Backbone | Total | Sidechain | Backbone | Total | Sidechain | Backbone |
| AURKA | L139 | -2.00 | -2.12 | 0.12 | -2.12 | -1.96 | -0.16 | -2.29 | -2.54 | 0.25 |
| V147 | -1.65 | -1.79 | 0.14 | -1.75 | -1.68 | -0.07 | -1.76 | -1.70 | -0.06 | |
| L194 | -1.09 | -1.16 | 0.07 | -0.54 | -0.59 | 0.05 | -0.81 | -0.80 | -0.03 | |
| L210 | -1.46 | -1.44 | -0.02 | -0.46 | -0.39 | -0.07 | -0.88 | -0.76 | -0.12 | |
| Y212 | -1.13 | -1.28 | 0.15 | -2.25 | -2.27 | 0.02 | -2.06 | -1.91 | -0.15 | |
| L215 | -1.07 | -0.63 | -0.44 | -1.72 | -1.00 | -0.72 | -0.73 | -0.30 | -0.43 | |
| G216 | -1.27 | -0.72 | -0.55 | -1.31 | -0.71 | -0.60 | -1.08 | -0.61 | -0.47 | |
| L263 | -2.30 | -2.50 | 0.20 | -2.09 | -2.19 | 0.10 | -2.62 | -2.63 | 0.01 | |
| F275 | -3.63 | -3.37 | -0.26 | -0.14 | -0.15 | 0.01 | -0.22 | -0.19 | -0.03 | |
| AURKB | L83 | -2.26 | -2.36 | 0.10 | -2.28 | -2.19 | -0.09 | -2.32 | -2.53 | 0.21 |
| F88 | -3.86 | -3.48 | -0.38 | -4.38 | -4.06 | -0.32 | -3.34 | -3.17 | -0.17 | |
| V91 | -1.33 | -1.34 | 0.005 | -1.19 | -1.28 | 0.09 | -1.61 | -1.57 | -0.04 | |
| E125 | -1.29 | -1.08 | -0.21 | -0.16 | -0.15 | -0.01 | -0.08 | -0.06 | -0.02 | |
| L138 | -1.19 | -1.21 | 0.02 | -1.78 | -1.89 | 0.10 | -1.12 | -1.15 | 0.03 | |
| L154 | -2.17 | -2.18 | 0.01 | -0.94 | -0.90 | -0.04 | -1.43 | -1.24 | -0.19 | |
| Y156 | -1.27 | -1.42 | 0.15 | -1.38 | -1.55 | 0.17 | -2.01 | -1.94 | -0.07 | |
| G160 | -1.52 | -0.70 | -0.82 | -1.19 | -0.57 | -0.62 | -1.48 | -0.67 | -0.81 | |
| L207 | -2.13 | -2.35 | 0.22 | -3.04 | -2.80 | -0.24 | -2.61 | -2.65 | 0.04 | |
| F219 | -2.43 | -2.36 | -0.07 | -0.99 | -0.94 | -0.05 | -0.93 | -0.91 | -0.02 |