Binding information for 2ban_ligand_2_6.mol2(FDBF00485)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ban_ligand_2_6.mol2 | 2ban | 0.786408 | -7.20 | C(C)[C@@H]1C(=CC(=O)N=C1C)C | 11 |
Structure and binding mode of 2ban_ligand_2_6.mol2(FDBF00485)
Important binding residues for 2ban_ligand_2_6.mol2(FDBF00485)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ban | LEU100 | -1.60 | -0.65 | -2.25 | 0.55 | -1.70 |
| 2ban | LYS103 | -1.46 | -8.81 | -10.27 | 8.54 | -1.74 |
| 2ban | VAL106 | -1.00 | 0.05 | -0.95 | -0.02 | -0.97 |
| 2ban | VAL179 | -0.44 | -0.22 | -0.66 | 0.21 | -0.46 |
| 2ban | TYR181 | -0.40 | -0.06 | -0.46 | 0.12 | -0.33 |
| 2ban | TYR188 | -0.79 | 0.16 | -0.63 | 0.03 | -0.60 |
| 2ban | TYR318 | -1.04 | 0.43 | -0.61 | -0.02 | -0.64 |
