Binding information for 4e1k_ligand_2_4.mol2(FDBF01207)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4e1k_ligand_2_4.mol2 | 4e1k | 0.797619 | -7.30 | c1cc2c(cc1O)ncnc2Nc1ccccc1 | 18 |
Structure and binding mode of 4e1k_ligand_2_4.mol2(FDBF01207)
Important binding residues for 4e1k_ligand_2_4.mol2(FDBF01207)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4e1k | LEU11 | -2.17 | -1.08 | -3.25 | 0.93 | -2.32 |
| 4e1k | ALA12 | -0.66 | -0.21 | -0.87 | 0.19 | -0.68 |
| 4e1k | ALA13 | -0.58 | -0.81 | -1.39 | 0.34 | -1.06 |
| 4e1k | GLY14 | -0.54 | -0.12 | -0.66 | 0.26 | -0.40 |
| 4e1k | THR82 | -0.61 | -0.30 | -0.91 | 0.18 | -0.73 |
| 4e1k | TYR103 | -2.67 | 0.49 | -2.18 | 0.47 | -1.71 |
| 4e1k | GLY225 | -0.67 | -0.08 | -0.75 | 0.08 | -0.67 |
