Binding information for 4nbk_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nbk_ligand.mol2 | 4nbk | 0.488 | -8.12 | c1nc(NCc2ccccc2O)c(C)cc1 | 17 |
Structure and binding mode of 4nbk_ligand.mol2(FDBF00921)
Important binding residues for 4nbk_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nbk | TYR198 | -2.04 | 0.00 | -2.04 | 0.02 | -2.01 |
| 4nbk | THR199 | -1.01 | -0.44 | -1.45 | 0.91 | -0.54 |
| 4nbk | LEU200 | -1.12 | -0.66 | -1.78 | -0.10 | -1.88 |
| 4nbk | PRO201 | -1.23 | -0.56 | -1.79 | 0.57 | -1.22 |
| 4nbk | GLY124 | -0.14 | 0.22 | 0.08 | -0.39 | -0.31 |
| 4nbk | SER196 | -0.78 | 0.26 | -0.52 | -0.10 | -0.62 |
| 4nbk | VAL197 | -0.84 | -0.04 | -0.88 | -0.08 | -0.96 |
| 4nbk | TYR198 | -3.93 | -2.43 | -6.36 | 0.96 | -5.40 |
| 4nbk | THR199 | -2.08 | -0.43 | -2.51 | 1.74 | -0.76 |
| 4nbk | LEU200 | -0.99 | 0.29 | -0.7 | -0.27 | -0.96 |
| 4nbk | ALA213 | -0.37 | -0.64 | -1.01 | 0.23 | -0.78 |
