Binding information for 3aho_ligand_2_13.mol2(FDBF00029)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3aho_ligand_2_13.mol2 | 3aho | 1 | -6.41 | CNC(=O)[C@H]1N(C=O)CCC1 | 11 |
Structure and binding mode of 3aho_ligand_2_13.mol2(FDBF00029)
Important binding residues for 3aho_ligand_2_13.mol2(FDBF00029)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3aho | TYR328 | -1.17 | -2.24 | -3.41 | 0.68 | -2.73 |
| 3aho | CYS329 | -1.29 | -1.63 | -2.92 | 1.92 | -0.99 |
| 3aho | HIS360 | -1.45 | -0.74 | -2.19 | 0.91 | -1.28 |
| 3aho | TRP377 | -1.54 | 0.69 | -0.85 | -0.19 | -1.04 |
| 3aho | LEU380 | -0.83 | -0.30 | -1.13 | 0.30 | -0.82 |
| 3aho | CYS383 | -0.77 | 0.22 | -0.55 | -0.01 | -0.55 |
| 3aho | GLU384 | -0.61 | -6.86 | -7.47 | 4.16 | -3.31 |
| 3aho | SER387 | -0.08 | -0.04 | -0.12 | -0.23 | -0.35 |
| 3aho | TYR486 | -0.71 | -1.84 | -2.55 | 0.14 | -2.41 |
