Ligand
Log P
Total Energy
VDW
H-Bond
H-S-HIS-36
H-S-GLN-110
H-S-CYS-51
H-S-ARG-169
H-M-GLY-171
H-S-TYR-208
H-S-ASP-218
V-S-TYR-90
V-S-GLN-110
V-S-TRP-215
V-M-GLY-170
V-S-TRP-215
1
4.53
-90.52
-87.06
-3.45
0
0
0
0
0
0
0
0
0
0
0
0
2
5.23
-92.61
-85.61
-7
0
0
0
0
0
0
0
0
0
0
0
0
3
4.14
-82.77
-82.45
-0.31
0
0
0
0
0
0
0
0
0
0
0
0
4
4.74
-83.94
-76.94
-7
0
0
0
0
0
0
0
0
0
0
0
0
5
4.03
-95.02
-86.47
-8.54
0
-3.5
0
0
-1.84
0
-2.5
0
-8.18
0
-9.11
0
6
3.34
-89.36
-80.49
-8.86
-3.49
0
0
0
0
0
0
0
0
0
0
0
7
3.69
-84.91
-70.66
-14.24
0
0
0
0
0
0
0
0
0
0
0
0
8
5.16
-83.79
-75.11
-8.67
0
0
0
0
0
0
0
0
0
0
0
0
9
3.46
-87.53
-69.53
-18
0
0
0
0
0
0
0
0
0
0
0
0
10
4.54
-97.69
-87.76
-9.93
0
0
-3.66
0
0
0
0
0
0
0
0
-0.02
11
4.22
-83.87
-75.47
-8.40
0
0
0
0
0
0
0
0
0
0
0
0
12
3.21
-93.11
-77.40
-15.70
0
0
0
0
0
0
0
0
0
-21.99
0
0
13
3.09
-100.5
-91.15
-9.37
0
-3.5
0
0
-1.74
0
-2.5
0
-8.71
0
-9.32
0
14
2.76
-90.83
-79.29
-11.54
0
-0.82
0
-3.5
0
0
-2.5
0
-2.98
0
0
0
15
3.34
-95.89
-87.23
-8.65
0
-3.47
0
0
-1.76
0
-2.5
0
-8.40
0
-9.10
0
16
4.06
-87.85
-77.63
-10.21
-3.5
0
0
0
0
0
0
0
0
0
0
0
17
3.01
-92.03
-80.36
-11.67
0
0
0
0
0
0
0
-11.88
0
0
0
0
18
3.85
-85.47
-74.97
-10.5
0
0
0
0
0
-3.5
0
0
0
0
0
0
19
2.87
-91.75
-77.75
-14
0
0
0
0
0
0
0
0
0
-24.04
0
0
20
3.57
-94.32
-87.28
-7.041
0
0
0
0
0
0
0
0
0
0
0
-4.65
21
2.41
-88.01
-77.59
-10.42
0
0
0
0
0
-3.42
0
0
0
0
0
0
22
3.81
-95.46
-88.27
-7.18
0
0
0
0
0
0
0
0
0
0
0
0
23
3.93
-86.46
-81.18
-5.27
0
0
0
0
0
0
0
0
0
0
0
-4.09
24
4.35
-84.14
-83.90
-0.24
0
0
0
0
0
0
0
-6.18
0
0
0
0
25
4.45
-93.92
-91.42
-2.5
0
0
-2.5
0
0
0
0
0
0
0
0
0
26
4.48
-88.96
-83.83
-5.12
0
-1.70
0
0
-3.42
0
0
0
-8.73
0
-8.63
0
27
3.50
-95.38
-91.88
-3.49
0
0
0
0
0
0
0
0
0
0
0
0
28
3.93
-90.80
-78.82
-11.97
0
0
-4.97
0
0
0
0
0
0
0
0
-1.35
29
4.35
-85.11
-75.59
-9.51
0
0
0
-9.51
0
0
0
0
0
0
0
-15.64
30
3.22
-85.79
-78.54
-7.24
0
0
0
0
-3.44
0
0
0
-3.16
0
-10.09
0
31
3.72
-94.87
-84.84
-10.02
0
0
0
0
0
0
-2.27
0
-2.91
0
0
0
32
2.53
-98.40
-84.22
-14.17
-3.5
0
0
0
0
0
0
0
0
0
0
0
33
2.88
-95.83
-86.67
-9.16
0
0
0
0
0
0
0
0
0
0
0
0
34
4.01
-98.61
-84.27
-14.34
0
0
0
0
0
0
-3.5
0
0
-0.08
0
-16.66
35
4.41
-104.37
-97.53
-6.84
0
0
0
0
0
0
0
0
0
0
0
-7.22
36
3.93
-99.51
-89.01
-10.49
0
-7
0
0
0
0
0
0
-6.97
0
-10.20
0
37
4.35
-83.83
-75.33
-8.5
0
0
0
0
0
0
0
-10.94
0
0
0
0
38
3.37
-83.34
-73.88
-9.45
0
0
0
0
0
-2.5
0
0
0
0
0
0
39
3.22
-97.73
-93.13
-4.60
0
-3.34
0
0
0
0
0
0
-9.34
0
-7.88
0
40
3.72
-89.66
-84.38
-5.27
0
0
0
0
0
0
0
0
0
0
0
-22.28
41
4.41
-97.74
-86.05
-11.69
0
0
0
0
0
0
0
-3.20
0
-21.37
0
0
42
3.93
-94.46
-86.62
-7.84
0
0
0
0
0
-2.5
0
0
0
0
0
0
43
3.37
-90.44
-84.28
-6.16
0
-0.55
0
0
0
0
-2.5
0
-0.09
0
0
0
44
3.22
-98.93
-89.79
-9.13
0
-3.49
0
0
-1.81
0
-2.5
0
-8.63
0
-9.41
0
45
3.72
-86.87
-84.37
-2.5
0
0
-2.5
0
0
0
0
0
0
0
0
0
46
2.53
-90.48
-85.06
-5.41
0
0
0
0
0
0
0
0
0
0
0
0
47
2.88
-93.10
-84.37
-8.73
0
-3.5
0
0
-1.73
0
0
0
-7.84
0
-9.69
0
48
4.01
-98.64
-91.64
-7
0
0
0
0
0
0
0
0
0
0
0
0
49
4.41
-108.52
-87.99
-20.52
0
0
0
0
0
0
-7.65
0
0
-19.74
0
-0.05
50
3.25
-94.72
-86.83
-7.89
0
-1.89
0
0
-3.5
0
0
0
-6.36
0
-8.85
0
51
3.88
-104.3
-94.47
-9.85
0
0
-0.68
0
0
0
0
0
0
0
0
-4.37
52
4.22
-98.55
-88.05
-10.5
0
0
0
0
0
0
0
-6.36
0
-21.03
0
0
Drug
4.53
-107.15
-90.54
-21.65
0
0
0
0
0
0
-7.94
0
0
-19.17
0
-0.07
Drug Lichochalone A
Table 2:
Interaction of chalcones (1-52) with falcipurum (Total energy, logP, Vander Waals energy, H-bonding energy) and with different amino acids.