Table 1.
Selected interfragment interaction energies (IFIEs) between Glu200 in the wild-type PrP or Lys200 in the E200K variant and each amino acid residue, calculation performed at the FMO-MP2/6-31G level
| Interfragment interaction energies (IFIEs)/kcal mol−1 | ||||||||||||
| Neutral pH | ||||||||||||
| Wild-type PrP | E200K variant | |||||||||||
| Attractive | Repulsive | Attractive | Repulsive | |||||||||
| Residues | IFIEs | Residues | IFIEs | Residues | IFIEs | Residues | IFIEs | |||||
| 1 | Lys204 | (α3)a | −65 | Glu207 | (α3)a | +36 | Glu146 | (α1)a | −32 | Lys204 | (α3)a | +35 |
| 2 | Arg208 | (α3) | −29 | Glu146 | (α1) | +26 | Asp202 | (α3) | −29 | Arg208 | (α3) | +24 |
| 3 | Lys185 | (α2) | −22 | Asp202 | (α3) | +23 | Glu207 | (α3) | −26 | Arg156 | (L2) | +18 |
| 4 | Arg156 | (L2) | −20 | Glu211 | (α3) | +23 | Asp147 | (α1) | −18 | Arg151 | (α1) | +16 |
| 5 | Val203 | (α3) | −19 | Glu196 | (L4) | +21 | Asp144 | (α1) | −17 | Arg148 | (α1) | +16 |
| 6 | Lys194 | (α2) | −16 | Asp178 | (α2) | +20 | Glu196 | (L4) | −17 | Lys185 | (α2) | +15 |
| 7 | Arg136 | (L1) | −15 | Asp147 | (α1) | +17 | Glu211 | (α3) | −17 | Lys194 | (α2) | +14 |
| 8 | Lys151 | (α1) | −14 | Asp144 | (α1) | +15 | Glu152 | (α1) | −16 | Arg136 | (L1) | +13 |
| 9 | Arg148 | (α1) | −14 | Glu152 | (α1) | +13 | Asp178 | (α2) | −13 | Arg164 | (L3) | +11 |
| 10 | Arg220 | (α3) | −13 | Glu219 | (α3) | +12 | Val203 | (α3) | −11 | Arg220 | (α3) | +10 |
| Totalb | −55 | −74 | ||||||||||
| Mild acidic pH | ||||||||||||
| Wild-type PrP | E200K variant | |||||||||||
| Attractive | Repulsive | Attractive | Repulsive | |||||||||
| Residues | IFIEs | Residues | IFIEs | Residues | IFIEs | Residues | IFIEs | |||||
| 1 | Lys204 | (α3) | −65 | Glu207 | (α3) | +37 | Glu146 | (α1) | −32 | Lys204 | (α3) | +36 |
| 2 | Arg208 | (α3) | −29 | Glu146 | (α1) | +26 | Asp202 | (α3) | −29 | Arg208 | (α3) | +24 |
| 3 | His187 | (α2) | −24 | Asp202 | (α3) | +24 | Glu207 | (α3) | −26 | Arg156 | (L2) | +18 |
| 4 | His177 | (α2) | −23 | Glu211 | (α3) | +23 | Asp147 | (α1) | −18 | Arg151 | (α1) | +16 |
| 5 | Lys185 | (α2) | −21 | Glu196 | (L4) | +22 | Asp144 | (α1) | −17 | Arg148 | (α1) | +16 |
| 6 | Arg156 | (L2) | −21 | Asp178 | (α2) | +21 | Glu211 | (α3) | −17 | His140 | (L1) | +16 |
| 7 | Val203 | (α3) | −19 | Asp147 | (α1) | +17 | Glu196 | (L4) | −17 | His187 | (α2) | +15 |
| 8 | Lys194 | (α2) | −16 | Asp144 | (α1) | +15 | Glu152 | (α1) | −16 | Lys185 | (α2) | +15 |
| 9 | Arg136 | (L1) | −15 | Glu152 | (α1) | +13 | Asp178 | (α2) | −13 | His155 | (L2) | +14 |
| 10 | His140 | (L1) | −15 | Glu219 | (α3) | +12 | Val203 | (α3) | −11 | His177 | (α2) | +14 |
| Totalb | −96 | −88 | ||||||||||
In all, ten attractive or repulsive residues are listed. aThe secondary structure element to which the residues belongs (see Fig. 1C). bSum of the IFIEs between the residue at position 200 and other residue in the PrPs.