Table 1 Apparent interaction parameters of the FA and 5FU with P53
Ligand site | Binding site | Type of interaction | Distance of bond (Å) | Binding energy (Kcal/mol) | Total free binding energy (Kcal/mol) | |
|---|---|---|---|---|---|---|
FA | 6-Ring | Arg 1490 | Arene-hydrogen (hydrophobic) | 3.9 | − 0.7 | − 4.38 |
O (7) | Lys 1505 | Sidechain acceptor (hydrogen bond) | 3.1 | − 3.3 | ||
O (8) | Gly 1488 | Backbone acceptor (hydrogen bond) | 2.98 | − 3.4 | ||
5FU | N (4) | Met 1584 | Back-bone donor | 2.98 | − 6.4 | − 3.95 |