Table 3.
Percentage hydrogen bond interaction shown by ligand during MD simulation with various amino acid residues.
| Compound | Percentage H-bond interaction |
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GLY 23 | THR 24 |
THR 25 |
THR 26 |
HIS 41 |
SER 46 |
SER 139 |
TYR 118 |
ASN 119 | ASN 142 | GLY 143 |
SER 144 | CYS 145 |
HIS 163 |
GLU 166 | HIS 172 |
GLN 189 | THR 190 |
GLN 192 |
|
| 16 | – | 0.50 | 0.53 | 12.16 | 15.22 | 0.88 | – | – | 3.00 | 0.75 | – | 0.01 | 0.01 | 1.33 | 1.29 | 0.06 | 1.67 | 0.01 | 0.81 |
| 27 | 7.68 | – | – | 0.69 | – | 0.35 | – | – | – | – | – | – | – | – | 2.78 | – | 1.64 | 0.29 | 4.52 |
| 57 | – | 0.05 | – | 0.10 | – | 0.03 | 0.39 | 2.07 | 0.01 | 0.05 | 0.16 | 0.08 | 0.01 | – | 0.03 | – | 0.16 | 0.03 | 2.07 |
| 66 | – | – | 1.52 | 0.43 | – | 0.51 | – | – | – | 0.54 | – | – | – | – | 0.26 | – | 0.22 | – | – |