Table 3.
H-bond occupancy for FKBP (1Q1C) with six kinds of anthocyanin and FK506 for a simulation time of 20 ns.
| Name | H-bond interaction | Occupancy |
|---|---|---|
| FK506 | Tyr113:HH/O9 | 3.70% |
| Tyr57:HH/O1 | 61.30% | |
| Tyr57:HH/O2 | 0.30% | |
|
| ||
| Delphinidin-3-glucoside | Asp72:OD1/H37 | 3.00% |
| Asp68:OD1/H38 | 1.10% | |
| Asp68:OD2/H38 | 0.20% | |
| Glu85:O/H43 | 51.80% | |
| Arg73:HH12/O7 | 1.50% | |
| Arg73:HH21 | 2.30% | |
| Arg73:HH22/O7 | 99.40% | |
| Lys121:HZ/O9 | 28.20% | |
| Lys121:HZ2/O9 | 26.40% | |
| Lyd121:HZ3/O9 | 22.60% | |
|
| ||
| Petunidin-3-glucoside | Asp68:OD1/H45 | 2.80% |
| Phe67:O/H45 | 2.30% | |
| Glu85:O/H56 | 100.00% | |
| Arg73:HH21/O22 | 1.10% | |
| Lys121:HZ1/O21 | 35.00% | |
| Lys121:HZ2/O21 | 43.90% | |
| Lys121:HZ3/O21 | 46.30% | |
| Trp90:HE1/O9 | 92.60% | |
| Tyr113:HH/O29 | 1.90% | |
| Tyr113:HH /O32 | 98.00% | |
|
| ||
| Cyanidin-3-glucoside | Ser69:O/H39 | 97.80% |
| Tyr113:OH/H48 | 2.30% | |
| Glu85:O/H49 | 55.20% | |
| Pro120:O/H53 | 93.30% | |
| Arg73:HE/O17 | 0.10% | |
| Arg73:HH11/O17 | 16.40% | |
| Tyr113:HH/O27 | 0.40% | |
| Tyr57:HH/O27 | 2.40% | |
|
| ||
| Malvidin-3-glucoside | Tyr113:OH/H41 | 0.60% |
| Tyr113:OH/H58 | 5.50% | |
| Glu85:O/H58 | 0.10% | |
| Arg73:HH12/O22 | 0.30% | |
| Arg73:HH21/O22 | 7.40% | |
| Arg73:HH22/O22 | 0.10% | |
| Tyr113:HH/O10 | 4.30% | |
| Tyr113:HH/O32 | 1.10% | |
|
| ||
| Peonidin-3-glucoside | Tyr113:OH/H44 | 59.3% |
| Val86:O/H44 | 60.2% | |
| Tyr113:OH/H52 | 57.7% | |
| Val86:O/H52 | 4.1% | |
| Glu85:O/H53 | 95.8% | |
| Glu85:O/H54 | 2.3% | |
| Arg73:HH12/O2 | 0.30% | |
| Tyr113:HH/O29 | 0.30% | |
| Tyr57:HH/O18 | 0.10% | |
|
| ||
| Pelargonidin-3-glucoside | Asp68:OD1/H39 | 89.40% |
| Asp68:OD2/H39 | 85.90% | |
| Tyr113:OH/H48 | 0.10% | |
| Glu85:O/H49 | 4.40% | |
| Arg73:HH21/O17 | 0.50% | |
| Arg73:HH22/O17 | 13.10% | |
| Lys121:HZ1/O17 | 1.70% | |
| Lys121:HZ2 /O17 | 8.40% | |
| Lys121:HZ3/O17 | 1.00% | |
| Tyr113:HH/O27 | 0.50% | |
| Tyr57:HH/O19 | 0.10% | |
H-bond occupancy cutoff: 2.5 Å.