S/N | Complex | Average RMSD (nm) | Average RMSF (nm) | Average Rg (nm) | Average SASA (nm2) | H-bond |
---|---|---|---|---|---|---|
1 | HDAC1 | 0.33 ± 0.04 | 0.20 ± 0.02 | 2.03 ± 0.07 | 183.15 ± 6.32 | – |
2 | HDAC1-Givinostat | 0.35 ± 0.12 | 0.23 ± 0.05 | 2.07 ± 0.09 | 183.87 ± 4.13 | 2 |
3 | HDAC1-Betulinic acid | 0.31 ± 0.01 | 0.21 ± 0.01 | 2.04 ± 0.02 | 185.02 ± 2.18 | 1 |
4 | HDAC1-Genistin | 0.37 ± 0.09 | 0.24 ± 0.08 | 2.09 ± 0.01 | 172.07 ± 4.11 | 5 |
5 | HDAC1-Orientin | 0.26 ± 0.02 | 0.21 ± 0.04 | 2.02 ± 0.03 | 171.64 ± 3.95 | 4 |
6 | HDAC1-Vitexin | 0.30 ± 0.05 | 0.26 ± 0.07 | 2.06 ± 0.07 | 188.27 ± 4.39 | 4 |
7 | HDAC3 | 0.25 ± 0.07 | 0.36 ± 0.05 | 2.02 ± 0.01 | 176.25 ± 3.54 | – |
8 | HDAC3-Givinostat | 0.28 ± 0.03 | 0.29 ± 0.02 | 2.05 ± 0.01 | 183.41 ± 6.24 | 3 |
9 | HDAC3-Betulinic acid | 0.37 ± 0.04 | 0.49 ± 0.03 | 2.06 ± 0.03 | 178.37 ± 5.08 | 1 |
10 | HDAC3-Genistin | 0.24 ± 0.01 | 0.31 ± 0.02 | 1.98 ± 0.04 | 175.28 ± 5.22 | 1 |
11 | HDAC3-Orientin | 0.27 ± 0.03 | 0.37 ± 0.06 | 2.00 ± 0.01 | 162.11 ± 7.37 | 3 |
12 | HDAC3-Vitexin | 0.29 ± 0.07 | 0.21 ± 0.03 | 2.04 ± 0.07 | 181.24 ± 4.33 | 4 |
13 | HDAC8 | 0.42 ± 0.01 | 0.32 ± 0.05 | 2.06 ± 0.03 | 174.22 ± 8.15 | – |
14 | HDAC8-Givinostat | 0.29 ± 0.04 | 0.21 ± 0.01 | 2.00 ± 0.01 | 165.41 ± 4.58 | 3 |
15 | HDAC8-Betulinic acid | 0.23 ± 0.04 | 0.35 ± 0.03 | 2.02 ± 0.07 | 177.63 ± 7.12 | 1 |
16 | HDAC8-Orientin | 0.21 ± 0.06 | 0.38 ± 0.01 | 2.03 ± 0.02 | 170.98 ± 5.32 | 5 |
17 | HDAC7 | 0.27 ± 0.02 | 0.35 ± 0.03 | 1.93 ± 0.11 | 65.23 ± 2.87 | – |
18 | HDAC7-Givinostat | 0.30 ± 0.01 | 0.33 ± 0.02 | 1.96 ± 0.08 | 164.22 ± 4.19 | 5 |
19 | HDAC7-Betulinic acid | 0.23 ± 0.04 | 0.37 ± 0.05 | 1.91 ± 0.10 | 157.17 ± 6.02 | 2 |
20 | HDAC7-Orientin | 0.38 ± 0.02 | 0.32 ± 0.01 | 1.95 ± 0.13 | 156.11 ± 4.12 | 5 |