Binding information for 5ew3_ligand_2_12.mol2(FDBF00049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ew3_ligand_2_12.mol2 | 5ew3 | 1 | -6.83 | c1ccc(cc1)NC | 8 |
Structure and binding mode of 5ew3_ligand_2_12.mol2(FDBF00049)
Important binding residues for 5ew3_ligand_2_12.mol2(FDBF00049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ew3 | VAL848 | -0.73 | 0.02 | -0.71 | -0.08 | -0.80 |
| 5ew3 | ALA866 | -0.87 | 0.30 | -0.57 | 0.01 | -0.56 |
| 5ew3 | VAL867 | -0.54 | 0.10 | -0.44 | 0.02 | -0.42 |
| 5ew3 | LYS868 | -1.18 | -1.92 | -3.1 | 0.26 | -2.84 |
| 5ew3 | VAL899 | -0.36 | -0.18 | -0.54 | 0.00 | -0.54 |
| 5ew3 | VAL914 | -0.58 | -0.23 | -0.81 | 0.17 | -0.65 |
| 5ew3 | ILE915 | -0.21 | -0.13 | -0.34 | -0.05 | -0.40 |
| 5ew3 | VAL916 | -1.37 | -0.23 | -1.6 | -0.10 | -1.70 |
| 5ew3 | CYS1045 | -0.67 | -0.07 | -0.74 | 0.24 | -0.51 |
| 5ew3 | PHE1047 | -1.26 | -0.37 | -1.63 | 0.40 | -1.22 |
