Table 2.
Summary of the average cation- and anion-π distance (Å) deviations of the cation- and anion-π pairs (Table S4) compared to those from experimental structures for all eight protein systems (Exp), with average differences (AVG), absolute unsigned error (AUE), and root-mean-square differences (RMSD).
| Cation-π interactions | |||||||
|---|---|---|---|---|---|---|---|
| PDB | # | Exp | Drude-2013 | Drude-2013-CP | |||
| Distance | Diff(Drude-Exp) | Distance | Diff(Drude-Exp) | ||||
| 2IGD | 1 | 5.36 | 9.40±4.03 | 4.04 | 6.76±1.23 | 1.40 | |
| 2QMT | 1 | 5.43 | 7.10±1.74 | 1.67 | 6.17±1.17 | 0.74 | |
| 1BFG | 1 | 4.10 | 6.35±1.54 | 2.25 | 5.61±1.75 | 1.51 | |
| 2 | 4.90 | 5.11±0.59 | 0.21 | 4.95±0.57 | 0.05 | ||
| 3 | 6.71 | 6.85±1.25 | 0.14 | 5.87±1.44 | −0.84 | ||
| 4 | 5.27 | 4.99±0.75 | −0.28 | 5.52±0.98 | 0.25 | ||
| 5 | 4.63 | 5.22±0.61 | 0.59 | 4.75±0.53 | 0.12 | ||
| 6 | 4.59 | 4.44±0.36 | −0.15 | 4.72±0.40 | 0.13 | ||
| 1F4I | 1 | 3.94 | 7.16±2.09 | 3.22 | 6.29±0.69 | 2.35 | |
| 6LYT | 1 | 4.17 | 4.75±0.84 | 0.58 | 5.11±0.64 | 0.94 | |
| 2 | 3.54 | 6.78±1.85 | 3.24 | 4.70±1.15 | 1.16 | ||
| 3 | 4.94 | 6.87±1.48 | 1.93 | 5.31±0.79 | 0.37 | ||
| 4 | 5.44 | 5.73±0.64 | 0.29 | 7.69±2.12 | 2.25 | ||
| 5 | 5.68 | 8.76±3.59 | 3.08 | 7.13±1.04 | 1.45 | ||
| 6 | 4.35 | 6.62±1.35 | 2.27 | 5.80±1.24 | 1.45 | ||
| 4IEJ | 1 | 5.30 | 6.45±1.33 | 1.15 | 5.78±0.75 | 0.48 | |
| 2 | 3.90 | 6.27±2.54 | 2.37 | 3.87±0.28 | −0.03 | ||
| 3 | 5.34 | 5.56±0.71 | 0.22 | 4.78±0.87 | −0.56 | ||
| 4 | 5.57 | 7.35±1.64 | 1.78 | 5.96±0.67 | 0.39 | ||
| 135L | 1 | 4.09 | 8.16±1.99 | 4.07 | 7.56±1.22 | 3.47 | |
| 2 | 4.27 | 5.66±0.65 | 1.39 | 4.96±0.84 | 0.69 | ||
| 3 | 5.34 | 12.2±2.37 | 6.86 | 7.16±1.07 | 1.82 | ||
| 2EVQ | 1 | 6.62 | 11.39±3.88 | 4.77 | 5.85±.39 | −0.77 | |
| AVG | 1.99 ±0.41 | 0.82±0.21 | |||||
| AUE | 2.02 | 1.02 | |||||
| RMS | 2.66 | 1.33 | |||||
| Anion-π interactions | |||||||
| PDB | # | Exp | Drude-2013 | Drude-2013-CP | |||
| Distance | Diff(Drude-Exp) | Distance | Diff(Drude-Exp) | ||||
| 2IGD | 2 | 5.13 | 9.404.03 | 4.27 | 6.76±1.23 | 1.63 | |
| 2QMT | 2 | 5.06 | 6.42±1.36 | 1.36 | 4.87±0.56 | −0.19 | |
| 1BFG | 7 | 4.75 | 9.01±1.42 | 4.26 | 9.20±1.54 | 4.45 | |
| 8 | 4.70 | 6.06±0.55 | 1.36 | 6.42±0.47 | 1.72 | ||
| 1F4I | 2 | 5.10 | 7.62±2.54 | 2.52 | 5.60±0.40 | 0.50 | |
| 6LYT | 7 | 5.37 | 8.62±1.36 | 3.25 | 5.74±0.27 | 0.37 | |
| 8 | 4.78 | 6.47±0.81 | 1.69 | 5.57±0.72 | 0.79 | ||
| 4IEJ | 5 | 5.68 | 8.43±0.97 | 2.75 | 5.90±0.19 | 0.22 | |
| 6 | 5.27 | 8.43±0.97 | 3.16 | 5.90±0.19 | 0.63 | ||
| 7 | 5.46 | 6.82±1.53 | 1.36 | 7.98±3.15 | 2.52 | ||
| 8 | 5.46 | 8.44±3.84 | 2.98 | 5.77±1.06 | 0.31 | ||
| 9 | 4.56 | 7.57±2.43 | 3.01 | 4.70±0.81 | 0.14 | ||
| 10 | 3.98 | 5.58±0.66 | 1.60 | 4.99±0.60 | 1.01 | ||
| 135L | 4 | 4.72 | 5.26±0.57 | 0.54 | 5.01±0.46 | 0.29 | |
| 5 | 5.27 | 6.11±0.89 | 0.84 | 5.35±0.30 | 0.08 | ||
| AVG | 2.33 ±0.34 | 0.96 ±0.31 | |||||
| AUE | 2.33 | 0.99 | |||||
| RMS | 2.59 | 1.52 | |||||