Binding information for 4np2_ligand_1_0.mol2(FDBF03198)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4np2_ligand_1_0.mol2 | 4np2 | 0.670455 | -6.33 | C1Cc2ccccc2C[N@H+]1C | 11 |
Structure and binding mode of 4np2_ligand_1_0.mol2(FDBF03198)
Important binding residues for 4np2_ligand_1_0.mol2(FDBF03198)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4np2 | ASN29 | -1.62 | 3.47 | 1.85 | -3.53 | -1.68 |
| 4np2 | THR31 | -0.39 | 0.39 | 0 | -0.34 | -0.34 |
| 4np2 | GLU41 | -0.96 | -46.95 | -47.91 | 47.11 | -0.79 |
| 4np2 | ARG82 | -0.44 | 6.82 | 6.38 | -6.84 | -0.46 |
| 4np2 | VAL153 | -0.73 | -1.12 | -1.85 | 1.21 | -0.65 |
| 4np2 | ARG155 | -3.04 | 26.26 | 23.22 | -25.43 | -2.22 |
