Table 3.
Occurrence of H-bonds between GLC and PDH, averaged over all simulations. In brackets, the interacting atoms in GLC are indicated
| ID | Partner | PN_A (%) | PN_B (%) | NP_A (%) | NP_B (%) | PP_A (%) | PP_B (%) |
|---|---|---|---|---|---|---|---|
| 1 | Ser-64 | 12 (O6) | 22 (O1) | ||||
| 2 | Gly-105 | 40 (O3) | |||||
| 3 | Gly-359 | 13 (O4) | |||||
| 4 | Gln-392 | 21 (O2) | 108 (O1/O5) | 23 (O2) | 24 (O2) | 20 (O4) | 62 (O1/O2) |
| 5 | Tyr-510 | 87 (O1/O2) | 19 (O1) | 33 (O3/O4) | |||
| 6 | Val-511 | 101 (O1/O2/O3) | 181 (O1/O6) | 29 (O3/O4) | |||
| 7 | His-512 | 32 (O1) | 15 (O3) | ||||
| 8 | His-556 | 99 (O1/O2) | 31 (O3) | ||||
| 9 | FAD | 26 (O3) | 31 (O2) | 43 (O2/O3) | 11 (O4) | ||
| Total | 199 | 308 | 105 | 113 | 201 | 157 |