Binding information for 4pmp_ligand_3_11.mol2(FDBF05559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pmp_ligand_3_11.mol2 | 4pmp | 0.714286 | -8.48 | C(NC(=O)Nc1ccccc1)c1ccccc1 | 17 |
Structure and binding mode of 4pmp_ligand_3_11.mol2(FDBF05559)
Important binding residues for 4pmp_ligand_3_11.mol2(FDBF05559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pmp | VAL524 | -0.42 | 0.06 | -0.36 | -0.21 | -0.58 |
| 4pmp | ALA542 | -0.69 | -0.16 | -0.85 | -0.04 | -0.89 |
| 4pmp | LEU564 | -0.84 | 0.00 | -0.84 | 0.18 | -0.65 |
| 4pmp | ILE572 | -0.35 | -0.12 | -0.47 | 0.02 | -0.45 |
| 4pmp | PHE589 | -2.34 | -0.47 | -2.81 | 0.60 | -2.22 |
| 4pmp | MET592 | -0.71 | -0.14 | -0.85 | 0.46 | -0.38 |
| 4pmp | LEU657 | -1.19 | -0.06 | -1.25 | -0.19 | -1.44 |
| 4pmp | ILE666 | -0.38 | -0.42 | -0.8 | 0.13 | -0.66 |
| 4pmp | GLY667 | -1.03 | -3.53 | -4.56 | 1.35 | -3.22 |
| 4pmp | ASP668 | -1.50 | -1.62 | -3.12 | 1.82 | -1.31 |
| 4pmp | PHE669 | -2.29 | -0.39 | -2.68 | 1.21 | -1.47 |
