Binding information for 4lwu_ligand_frag_0.mol2(FDBF02419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lwu_ligand_frag_0.mol2 | 4lwu | 0.684685 | -7.31 | N1c2cc(Cl)ccc2[C@@]2(C1=O)C[NH2+]CC2 | 15 |
Structure and binding mode of 4lwu_ligand_frag_0.mol2(FDBF02419)
Important binding residues for 4lwu_ligand_frag_0.mol2(FDBF02419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lwu | LEU50 | -1.73 | -4.72 | -6.45 | 3.01 | -3.43 |
| 4lwu | TYR51 | -0.38 | -1.13 | -1.51 | 1.07 | -0.43 |
| 4lwu | LEU53 | -1.10 | 1.14 | 0.04 | -0.69 | -0.66 |
| 4lwu | GLY54 | -0.83 | 1.16 | 0.33 | -1.13 | -0.79 |
| 4lwu | ILE57 | -0.93 | 1.26 | 0.33 | -1.32 | -0.99 |
| 4lwu | VAL71 | -0.26 | -14.37 | -14.63 | 14.32 | -0.31 |
| 4lwu | PHE82 | -0.35 | -9.92 | -10.27 | 9.96 | -0.31 |
| 4lwu | VAL89 | -1.68 | -1.19 | -2.87 | 1.76 | -1.12 |
| 4lwu | ILE95 | -0.77 | 0.81 | 0.04 | -0.84 | -0.80 |
| 4lwu | ILE99 | -0.33 | -11.00 | -11.33 | 10.95 | -0.37 |
