Binding information for 4dea_ligand.mol2(FDBF03488)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dea_ligand.mol2 | 4dea | 0.805195 | -9.18 | C(=O)(O)c1ccc(Nc2nc(Nc3ccc(cc3)C(=O)O)ncc2)cc1 | 27 |
Structure and binding mode of 4dea_ligand.mol2(FDBF03488)
Important binding residues for 4dea_ligand.mol2(FDBF03488)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dea | ARG137 | -0.16 | -89.45 | -89.61 | 83.54 | -6.07 |
| 4dea | LEU139 | -3.52 | 3.51 | -0.01 | -3.16 | -3.17 |
| 4dea | GLY140 | -0.80 | -2.52 | -3.32 | 2.40 | -0.92 |
| 4dea | LYS141 | -0.20 | -29.38 | -29.58 | 29.26 | -0.31 |
| 4dea | VAL147 | -1.14 | 0.45 | -0.69 | -1.18 | -1.87 |
| 4dea | ALA160 | -0.70 | -1.27 | -1.97 | 1.17 | -0.80 |
| 4dea | LEU194 | -0.70 | -22.42 | -23.12 | 22.38 | -0.75 |
| 4dea | LEU210 | -0.49 | -22.05 | -22.54 | 22.06 | -0.47 |
| 4dea | TYR212 | -1.44 | -4.51 | -5.95 | 3.94 | -2.02 |
| 4dea | ALA213 | 0.20 | -2.20 | -2 | -0.22 | -2.22 |
| 4dea | PRO214 | -0.63 | 1.84 | 1.21 | -1.55 | -0.34 |
| 4dea | LEU215 | -0.41 | 0.45 | 0.04 | -0.60 | -0.56 |
| 4dea | GLY216 | -0.94 | -5.19 | -6.13 | 4.38 | -1.75 |
| 4dea | THR217 | -1.61 | -3.01 | -4.62 | 3.04 | -1.57 |
| 4dea | ARG220 | -1.36 | -58.37 | -59.73 | 57.45 | -2.29 |
| 4dea | LEU263 | -2.47 | -2.12 | -4.59 | 1.64 | -2.95 |
