Table 5.
Interaction among residues of drugs and 5ACM.
| Mol | Binding Energy (kcal/mol) | IC50 (μM) | H-Bond Between Amino Acid and Drug | Distance of H-Bond Between Amino Acid and Drug (Å) |
|---|---|---|---|---|
| L1 | -9.7 | 7.56 | THR-72, LIG:N | 2.7 |
| L2 | -9.9 | 22.83 | - | - |
| L3 | -10.0 | 4.64 | (i) GLU-52, LIG: N (ii) GLU-52, LIG:N (iii) GLU-52, LIG:N | ]2.8, 3.1, 2.8 |
| L4 | -10.2 | 5.85 | (i) THR-23, LIG:N (ii) SER-21 LIG:N | 1.9, 1.6 |
| L5 | -9.8 | 15.82 | - | - |
| L6 | -9.2 | 5.8 | - | - |
| L7 | -10.1 | 16.15 | (i) GLU-52, LIG:N (ii) GLU-52, LIG:N | 2.5, 2.8 |
| L8 | -10.2 | 43.07 | (i) TYR-38, LIG: H (ii) TYR-93, LIG:O (iii) TYR-34, LIG:O (iv) TYR-34, LIG:O (v) SER-91, LIG:O (vi) SER-91, LIG:N | 1.9, 2.7, 2.8, 3.1, 2.7, 2.2 |
| L9 | -9.6 | 7.58 | (i) SER-36, LIG:N (ii) TYR-38, LIG:H | 2.7, 2.1 |
| L10 | -9.7 | 8.74 | - | - |
| L11 | -10.3 | 7.28 | - | - |
| L12 | -9.0 | 64 | (i) TYR-34, LIG:N (ii) SER-91, LIG:N | 3.3, 3.0 |
| L13 | -8.7 | 17.28 | TYR-34, LIG: N | 2.2 |
| L14 | -10.0 | 7.19 | ASP-87 LIG:N | 3.0 |
| L15 | -9.4 | 64 | - | - |
| L16 | -9.3 | 64 | - | - |
| L17 | -10.3 | 24.44 | GLN—40, LIG: N | 3.5 |
| L18 | -8.0 | 30.75 | (i) THR-19, LIG: O (ii) SER-2.3, LIG: O (iii) SER-11, LIG:O | 1.5, 2.3, 2.3 |
| L19 | -3.2 | 18.54 | SER-91, LIG:N | 1.0 |
| L20 | -10.0 | 15.63 | (i) THR-72, LIG: N (ii) THR-19, LIG: N (ii) THR-19, LIG:N | 1.5, 2.0, 2.5 |
| 5-Fu | -4.2 | 7.69 |