Table 9 The finding extracted from Docking process of AEET with receptors in site-2(original ligand site).
Ligand | Receptor | S score (kcal/mol) | RMSD (Å) | Bonds type among atoms of AEET and residues of active sites of Receptors | |||||
|---|---|---|---|---|---|---|---|---|---|
AEET atoms | Atom receptor | receptor residues | Interaction bond Type | Distance (Å) | Eint (kcal/mol) | ||||
AEET | 4ZZT | − 6.554 | 2.054 | O-13 | OE-1 | GLN-101 | H-donor | 3.10 | − 1.0 |
N-24 | ND-2 | ASN-49 | H-acceptor | 3.31 | − 2.5 | ||||
N-48 | N | TRP-40 | H-acceptor | 3.25 | − 3.2 | ||||
5HWC | − 6.210 | 1.836 | O-13 | O | GLY-54 | H-donor | 2.94 | − 2.3 | |
O-13 | O | GLY-54 | H-donor | 2.94 | − 2.3 | ||||
5LJI | − 6.364 | 1.391 | O-11 | OE-2 | GLU-128 | H-donor | 3.02 | − 1.4 | |
O-13 | OD-2 | ASP-131 | H-donor | 3.32 | − 1.3 | ||||
O-24 | O | LYS-122 | H-donor | 3.01 | − 0.9 | ||||
3T88 | − 6.997 | 1.768 | O-9 | O | HIS-138 | H-donor | 3.10 | − 1.0 | |
O-11 | O | LEU-200 | H-donor | 2.84 | − 1.9 | ||||
O-13 | O | GLY-199 | H-donor | 2.76 | − 1.6 | ||||
N-16 | O | ASP-142 | H-donor | 3.06 | − 2.5 | ||||
N-32 | OD-1 | ASP-142 | H-donor | 2.85 | − 1.0 | ||||
