Binding information for 3aho_ligand_3_78.mol2(FDBF00035)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3aho_ligand_3_78.mol2 | 3aho | 1 | -6.66 | C(NC(=O)[C@H]1N(C=O)CCC1)C | 12 |
Structure and binding mode of 3aho_ligand_3_78.mol2(FDBF00035)
Important binding residues for 3aho_ligand_3_78.mol2(FDBF00035)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3aho | TYR328 | -1.10 | -2.19 | -3.29 | 0.69 | -2.60 |
| 3aho | CYS329 | -1.31 | -1.60 | -2.91 | 1.92 | -0.98 |
| 3aho | HIS360 | -1.46 | -0.72 | -2.18 | 0.91 | -1.27 |
| 3aho | TRP377 | -1.54 | 0.65 | -0.89 | -0.14 | -1.03 |
| 3aho | LEU380 | -0.84 | -0.30 | -1.14 | 0.30 | -0.84 |
| 3aho | CYS383 | -0.77 | 0.22 | -0.55 | 0.00 | -0.55 |
| 3aho | GLU384 | -0.64 | -6.82 | -7.46 | 3.77 | -3.69 |
| 3aho | SER387 | -0.08 | -0.04 | -0.12 | -0.27 | -0.39 |
| 3aho | TYR486 | -1.01 | -1.80 | -2.81 | 0.16 | -2.65 |
