Relative free energies (G) of stable states and the RMSDs to the neutron structure (PDBID: 6L9C).
| States | G/kcal mol−1 | RMSD/Å | Protonation state |
|---|---|---|---|
| Fully protonated ( Full ) | |||
| Asp298 protonated | |||
| 0 | 0 | 0.251 | TPQ382 O(2) protonated |
| 1 | 0.69 | 0.167 | TPQ382 keto form |
| Asn381 side chain rotated | |||
| 2 | 1.95 | 0.264 | TPQ382 keto form |
| 3 | 3.24 | 0.306 | TPQ382 O(4) protonated |
| 4 | 9.87 | 0.375 | TPQ382 O(5) protonated |
| Deprotonated ( –H+ ) | |||
| TPQ382 enolate form | |||
| Asp298 protonated | |||
| 0− | 0 | 0.107 | — |
| 1− | 7.84 | 0.190 | Asp298 rotated |
| Doubly deprotonated ( –2H+ ) | |||
| TPQ382 enolate form | |||
| Asp298 protonated | |||
| 02− | 0 | 0.238 | His433 deprotonated |
| Tyr384 OH rotated | |||
| 12− | 3.00 | 0.302 | Asp298 rotated |
| His433 deprotonated | |||
| Tyr384 OH rotated | |||
| 22− | 4.16 | 0.132 | His431 deprotonated |
| Triply deprotonated ( –3H+ ) | |||
| TPQ382 enolate form | |||
| Asp298 protonated | |||
| 03− | 0 | 0.304 | Asp298 rotated |
| His433 deprotonated | |||
| His431 deprotonated | |||
| Tyr384 OH rotated | |||
| 13− | 2.20 | 0.151 | His433 deprotonated |
| His431 deprotonated | |||
| Tyr384 OH rotated | |||