Binding information for 4npv_ligand_3_1.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4npv_ligand_3_1.mol2 | 4npv | 0.890411 | -6.86 | CNc1c2c(cc(cc2)OC)ncn1 | 14 |
Structure and binding mode of 4npv_ligand_3_1.mol2(FDBF01206)
Important binding residues for 4npv_ligand_3_1.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4npv | TYR222 | -0.67 | -0.21 | -0.88 | 0.50 | -0.38 |
| 4npv | MET336 | -0.41 | 0.42 | 0.01 | -0.33 | -0.31 |
| 4npv | ILE371 | -0.87 | -0.04 | -0.91 | 0.09 | -0.82 |
| 4npv | HIS373 | 0.26 | -3.58 | -3.32 | 1.97 | -1.36 |
| 4npv | LEU388 | -1.55 | -0.16 | -1.71 | 0.14 | -1.57 |
| 4npv | PHE392 | -0.81 | -0.53 | -1.34 | 0.83 | -0.51 |
| 4npv | LEU409 | -0.52 | -1.26 | -1.78 | 1.43 | -0.34 |
| 4npv | PHE424 | -3.17 | 0.25 | -2.92 | 0.65 | -2.26 |
