Binding information for 1npv_ligand_1_8.mol2(FDBF07103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1npv_ligand_1_8.mol2 | 1npv | 0.270588 | -7.35 | C1=NC=C(C1=O)[C@@H]1CNC(=O)c2c1cccc2 | 17 |
Structure and binding mode of 1npv_ligand_1_8.mol2(FDBF07103)
Important binding residues for 1npv_ligand_1_8.mol2(FDBF07103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1npv | ALA28 | -1.05 | 0.40 | -0.65 | -0.03 | -0.67 |
| 1npv | ILE47 | -2.23 | -0.34 | -2.57 | 0.32 | -2.25 |
| 1npv | GLY49 | -0.65 | -0.86 | -1.51 | 0.64 | -0.87 |
| 1npv | ILE50 | -0.35 | -0.24 | -0.59 | 0.15 | -0.44 |
| 1npv | ILE84 | -0.60 | -0.00 | -0.6 | -0.04 | -0.65 |
| 1npv | ILE250 | -1.06 | -0.08 | -1.14 | 0.23 | -0.92 |
