Table 5 Docking interaction of compound 51 with the binding pocket of 1S6Q
Amino acid residue | Ligand atoms | Distance (A°) | Interaction type |
|---|---|---|---|
GLN572A | 26C | 3.708 | Vander Waal’s interaction |
27O | 3.664 | ||
22C | 3.461 | ||
24C | 3.448 | ||
46H | 3.354 | ||
10C | 3.776 | ||
48H | 3.193 | ||
49H | 3.158 | ||
47H | 2.835 | ||
50H | 2.773 | ||
21C | 3.269 | ||
22C | 2.918 | ||
24C | 2.916 | ||
25C | 3.277 | ||
28 N | 2.931 | ||
26C | 3.234 | ||
28 N | 3.135 | ||
28 N | 2.889 | ||
53H | 2.46 | ||
28 N | 3.079 | ||
TRP573A | 20 N | 3.559 | Vander Waal’s interaction |
21C | 3.543 | ||
25C | 3.552 | ||
26C | 3.649 | ||
27O | 3.496 | ||
51H | 3.003 | ||
3C | 3.568 | ||
42H | 3.016 | ||
43H | 3.021 | ||
45H | 2.97 | ||
19C | 3.622 | ||
20 N | 3.473 | ||
51H | 3.251 | ||
2C | 3.195 | ||
10C | 3.261 | ||
22C | 3.378 | ||
24C | 3.387 | ||
30H | 2.697 | ||
44H | 2.761 | ||
52H | 2.816 | ||
3C | 3.814 | ||
19C | 3.542 | ||
3C | 3.8 | ||
4C | 3.783 | ||
9O | 3.364 | ||
42H | 3.094 | ||
43H | 3.09 | ||
9O | 3.508 | ||
11C | 3.837 | ||
12C | 3.616 | ||
33H | 3.361 | ||
9O | 3.522 | ||
11C | 3.586 | ||
12C | 3.456 | ||
33H | 3.007 | ||
9O | 3.272 | ||
11C | 3.647 | ||
12C | 3.591 | ||
33H | 2.942 | ||
PRO608A | 28 N | 3.591 | Vander Waal’s interaction |
53H | 2.703 | ||
28 N | 3.624 | ||
53H | 2.915 | ||
26C | 3.163 | ||
28 N | 2.833 | ||
VAL609A | 26C | 3.7 | Vander Waal’s interaction |
54H | 2.815 | ||
23C | 3.684 | ||
26C | 3.758 | ||
24C | 3.233 | ||
46H | 2.962 | ||
47H | 2.964 | ||
50H | 2.957 | ||
PHE610A | 28 N | 3.406 | Vander Waal’s interaction |
49H | 2.981 | ||
49H | 2.957 | ||
54H | 2.905 | ||
49H | 2.767 | ||
22C | 3.815 | ||
23C | 3.543 | ||
24C | 3.878 | ||
28 N | 3.584 | ||
47H | 3.188 | ||
50H | 3.229 | ||
26C | 3.303 | ||
46H | 2.817 | ||
LYS622A | 54H | 2.938 | Vander Waal’s interaction |
28 N | 2.978 | ||
54H | 2.881 | ||
GLU945A | 17C | 3.438 | Vander Waal’s interaction |
34H | 3.143 | ||
37H | 3.293 | ||
39H | 3.08 | ||
11C | 3.876 | ||
16C | 3.783 | ||
17C | 3.822 | ||
34H | 3.355 | ||
39H | 2.981 | ||
9O | 3.45 | ||
34H | 2.928 | ||
35H | 2.987 | ||
5C | 3.546 | ||
9O | 3.144 | ||
40H | 3.065 | ||
9O | 3.085 | ||
39H | 3.2 | ||
40H | 2.82 | ||
13C | 2.967 | ||
15C | 2.96 | ||
37H | 2.748 | ||
38H | 2.585 | ||
39H | 2.414 | ||
14C | 3.336 | ||
15C | 3.336 | ||
17C | 3.396 | ||
13C | 3.029 | ||
14C | 3.275 | ||
40H | 2.424 | ||
41H | 2.598 | ||
GLU948A | 1 N | 3.266 | Vander Waal’s interaction |
29H | 3.211 | ||
31H | 3.176 | ||
32H | 3.18 | ||
3C | 3.382 | ||
4C | 3.178 | ||
5C | 3.102 | ||
6C | 3.216 | ||
LYS374A | 18C | 4.9 | Hydrophobic interaction |
GLN572A | 10C | 4.751 | Hydrophobic interaction |
21C | 4.941 | ||
22C | 4.681 | ||
24C | 4.649 | ||
25C | 4.919 | ||
10C | 4.203 | ||
21C | 4.044 | ||
22C | 3.461 | ||
23C | 4.071 | ||
24C | 3.448 | ||
25C | 4.041 | ||
TRP573A | 10C | 4.07 | Hydrophobic interaction |
19C | 2.935 | ||
21C | 3.238 | ||
22C | 4.033 | ||
24C | 4.048 | ||
25C | 3.265 | ||
10C | 4.928 | ||
19C | 3.542 | ||
21C | 4.39 | ||
25C | 4.399 | ||
PRO574A | 19C | 4.821 | Hydrophobic interaction |
VAL609A | 23C | 4.682 | Hydrophobic interaction |
PHE610A | 22C | 4.599 | Hydrophobic interaction |
23C | 3.954 | ||
24C | 4.631 | ||
22C | 3.815 | ||
23C | 3.543 | ||
24C | 3.878 | ||
GLU945A | 17C | 4.85 | Hydrophobic interaction |
18C | 4.505 | ||
17C | 3.438 | ||
18C | 3.241 | ||
GLU945A | 17C | 3.822 | Hydrophobic interaction |
18C | 2.651 | ||
GLU948A | 10C | 4.751 | Hydrophobic interaction |
19C | 4.687 | ||
TRP573A | 11C | 4.553 | Aromatic interaction |
11C | 4.347 | ||
TRP573A | 20 N | 3.559 | Charge interaction |
GLN572A | 53H | 2.035 | H-bond interaction |
VAL609A | 53H | 1.804 | H-bond interaction |
PHE610A | 54H | 2.512 | H-bond interaction |