Research Article
Lead Screening for Chronic Obstructive Pulmonary Disease of IKK2 Inhibited by Traditional Chinese Medicine
Table 2
H-bond occupancy among all MD simulations.
| | Compound name | Atoms of H-bonds | Occupancy | Compound name | Atoms of H-bonds | Occupancy |
| | Sinapic acid-4-O-sulfate | O14:LIG—NZ:LYS106 | 10.76% | Kaempferol | HZ3:LYS106—O14:LIG | 18.33% | | HZ3:LYS106—O15:LIG | 42.23% | HZ3:LYS106—O15:LIG | 59.76% | | O7:LIG—N:GLY22 | 0.40% | HN:ASP103—O15:LIG | 48.21% | | HN:GLY22—O17:LIG | 0.40% | HH:TYR98—O14:LIG | 59.36% | | O18:LIG—N:GLY22 | 5.58% | H27:LIG—O:LEU21 | 23.51% | | HN:GLY22—O20:LIG | 12.35% | H27:LIG—OD1:ASP103 | 74.90% | | — | — | H27:LIG—OD2:ASP103 | 47.01% | | — | — | H27:LIG—OE2:GLU149 | 9.16% | | — | — | H27:LIG—O:GLU149 | 14.34% |
| | alpha-Terpineol | HG1:THR23—O13:LIG | 29.48% | Staurosporine | O25:LIG—N:THR23 | 0.00% | | HG1:THR23—O14:LIG | 51.00% | HN:THR23—O1:LIG | 59.36% | | HH22:ARG20—O13:LIG | 63.35% | O:GLU97—O6:LIG | 0.00% | | HH22:ARG20—O14:LIG | 54.58% | — | — | | HH12:ARG20—O13:LIG | 55.38% | — | — | | HH12:ARG20—O14:LIG | 47.01% | — | — | | HE:ARG20—O13:LIG | 2.79% | — | — | | HE:ARG20—O14:LIG | 4.38% | — | — | | H30:LIG—OD1:ASP103 | 3.98% | — | — | | H30:LIG—OD2:ASP103 | 3.19% | — | — | | H22:LIG—OE1:GLU149 | 15.54% | — | — | | H22:LIG—OE2:GLU149 | 16.33% | — | — |
|
|
LIG: ligand.
|
