Table 2 Top 10 interacting residues (including FAD) of both MAO proteins with compound 1 identified by MMGBSA
From: Pannorin isolated from marine Penicillium sp. SG-W3: a selective monoamine oxidase A inhibitor
MAO-A | MAO-B | ||
|---|---|---|---|
Residue | Energy (kcal/mol) | Residue | Energy (kcal/mol) |
Q215 | − 4.12 | Y398 | − 3.84 |
N181 | − 3.95 | Q206 | − 3.72 |
F208 | − 3.12 | Y326 | − 3.53 |
I335 | − 2.95 | FAD | − 3.27 |
I180 | − 2.69 | Y435 | − 2.95 |
Y407 | − 2.47 | C172 | − 2.81 |
L337 | − 2.24 | L171 | − 2.23 |
T336 | − 2.00 | Y188 | − 1.77 |
Y444 | − 1.70 | I199 | − 1.56 |
F352 | − 1.44 | G434 | − 1.43 |