The Underlying Molecular Mechanisms Involved in Traditional Chinese Medicine Smilax china L. for the Treatment of Pelvic Inflammatory Disease
Table 3
Properties of H-bond between five complexes, including occupancy, distance, and angle.
Protein
Donor and acceptor
Occupancy (%)
Distance (Å)
Angle (°)
PTGS2
Phe518 main∼isorhamnetin
73.23
3.06
12.72
Ile517 main∼isorhamnetin
43.31
2.89
15.01
Ser530 side∼isorhamnetin
32.92
2.80
14.10
MAPK1
Moracin M∼Glu62 side
124.50
2.82
14.40
Tyr27 main∼moracin M
67.10
2.90
16.60
Moracin M∼Asp97 main
63.76
2.74
15.95
Met99 main∼moracin M
63.29
2.85
16.23
LCN2
Ser68 side∼rutin
63.14
2.77
12.53
Arg81 side∼Rutin
37.55
2.98
18.48
Rutin∼Tyr106 side
36.64
2.72
12.10
Rutin∼Tyr 138 side
35.70
2.69
11.52
TNF
Rutin∼Val123 main
30.74
2.84
13.80
Rutin∼Tyr119 side
18.45
2.88
16.50
Ser60-main∼Rutin
17.91
3.03
19.91
MMP9
Oxyresveratrol∼Leu104 main
87.28
2.70
11.43
Oxyresveratrol∼His230 main
82.36
2.69
14.86
Oxyresveratrol∼Pro102 main
69.60
2.72
15.57
Leu234 main∼oxyresveratrol
66.74
2.94
15.81
Occupancy = number of snapshots with H-bond between amino acid residues and ligand during the period of equilibrium/(total number of snapshots during the period of equilibrium (PTGS2:20 ns, MAPK1:30 ns, LCN2:35 ns, TNF:20 ns, MMP9: 25 ns)).
