Binding information for 3n4l_ligand_1_4.mol2(FDBF07405)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n4l_ligand_1_4.mol2 | 3n4l | 0.777778 | -6.54 | C[NH2+]C1CCCCC1 | 8 |
Structure and binding mode of 3n4l_ligand_1_4.mol2(FDBF07405)
Important binding residues for 3n4l_ligand_1_4.mol2(FDBF07405)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n4l | ASP38 | -0.20 | -29.76 | -29.96 | 29.59 | -0.37 |
| 3n4l | GLY40 | -0.85 | -4.03 | -4.88 | 3.43 | -1.45 |
| 3n4l | SER41 | -0.22 | 0.80 | 0.58 | -1.02 | -0.43 |
| 3n4l | ASP234 | -0.43 | -47.03 | -47.46 | 43.54 | -3.91 |
| 3n4l | THR237 | -0.65 | -0.14 | -0.79 | 0.06 | -0.73 |
| 3n4l | VAL338 | -0.78 | 0.84 | 0.06 | -0.89 | -0.82 |
