Binding information for 2ban_ligand_1_1.mol2(FDBF00485)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ban_ligand_1_1.mol2 | 2ban | 0.80198 | -6.69 | C1(=O)C=C(CC(=N1)C)C | 9 |
Structure and binding mode of 2ban_ligand_1_1.mol2(FDBF00485)
Important binding residues for 2ban_ligand_1_1.mol2(FDBF00485)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ban | LEU100 | -1.60 | -0.57 | -2.17 | 0.46 | -1.71 |
| 2ban | LYS102 | -0.57 | 0.18 | -0.39 | 0.05 | -0.34 |
| 2ban | LYS103 | -1.41 | -8.71 | -10.12 | 8.39 | -1.73 |
| 2ban | VAL106 | -0.85 | 0.05 | -0.8 | -0.05 | -0.86 |
| 2ban | VAL179 | -0.44 | -0.23 | -0.67 | 0.21 | -0.46 |
| 2ban | TYR181 | -0.37 | -0.05 | -0.42 | 0.10 | -0.32 |
| 2ban | TYR188 | -0.74 | 0.14 | -0.6 | 0.01 | -0.58 |
| 2ban | TYR318 | -0.58 | 0.38 | -0.2 | -0.26 | -0.46 |
