Binding information for 4lwu_ligand_1_0.mol2(FDBF02419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lwu_ligand_1_0.mol2 | 4lwu | 0.666667 | -7.57 | N1c2cc(Cl)ccc2[C@@]2(C1=O)[C@@H]([NH2+]CC2)C | 16 |
Structure and binding mode of 4lwu_ligand_1_0.mol2(FDBF02419)
Important binding residues for 4lwu_ligand_1_0.mol2(FDBF02419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lwu | LEU50 | -1.77 | -4.74 | -6.51 | 3.04 | -3.47 |
| 4lwu | TYR51 | -0.40 | -1.20 | -1.6 | 1.14 | -0.46 |
| 4lwu | LEU53 | -1.14 | 1.08 | -0.06 | -0.61 | -0.67 |
| 4lwu | GLY54 | -1.05 | 1.22 | 0.17 | -1.07 | -0.90 |
| 4lwu | ILE57 | -1.04 | 1.32 | 0.28 | -1.38 | -1.09 |
| 4lwu | VAL71 | -0.28 | -14.39 | -14.67 | 14.34 | -0.32 |
| 4lwu | PHE82 | -0.35 | -9.90 | -10.25 | 9.95 | -0.31 |
| 4lwu | VAL89 | -1.78 | -1.14 | -2.92 | 1.71 | -1.21 |
| 4lwu | ILE95 | -0.77 | 0.79 | 0.02 | -0.82 | -0.80 |
| 4lwu | ILE99 | -0.33 | -10.96 | -11.29 | 10.93 | -0.37 |
