|
Compound
|
Docking score
a
|
H-bonding with Glu-116
|
H-bonding with Glu-118
|
|---|
| | |
Distance (Å)
|
Energy (Kcal/mol)
|
Distance (Å)
|
Energy (Kcal/mol)
|
|---|
|
Monastrol
|
−9.780843
|
2.022
|
−0.25495
|
1.800922
|
−0.25495
|
|
3a
|
−4.623578
|
1.794177
|
0
|
1.91532
|
0
|
|
3b
|
−4.099871
|
2.087333
|
0
|
2.437469
|
0
|
|
3c
|
−7.66649
|
2.184935
|
−0.155458
|
2.543947
|
0
|
|
3d
|
−3.518203
|
2.579143
|
−0.092150
|
2.579143
|
0
|
|
3e
|
−7.396385
|
2.231526
|
−0.123687
|
2.472871
|
0
|
|
3f
|
−3.336005
|
2.365419
|
−0.097571
|
2.477461
|
0
|
|
3 g
|
−8.667402
|
2.226021
|
−0.076754
|
2.496712
|
0
|
|
3 h
|
−7.541568
|
1.947079
|
−0.215195
|
2.240761
|
0
|
|
3i
|
−6.983773
|
2.04085
|
−0.226944
|
2.243988
|
0
|
|
3j
|
−7.419477
|
2.224107
|
−0.171504
|
2.25015
|
0
|
|
3 k
|
−6.988692
|
2.242662
|
−0.124171
|
2.197052
|
0
|
|
3 l
|
−6.8606
|
2.266054
|
−0.068286
|
2.199539
|
0
|
-
aGrid scoring from flexible docking (kcal/mol).
