Binding information for 2ban_ligand_1_2.mol2(FDBF00485)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ban_ligand_1_2.mol2 | 2ban | 0.786408 | -6.98 | C(C)[C@@H]1C=CC(=O)N=C1C | 10 |
Structure and binding mode of 2ban_ligand_1_2.mol2(FDBF00485)
Important binding residues for 2ban_ligand_1_2.mol2(FDBF00485)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ban | LEU100 | -1.56 | -0.64 | -2.2 | 0.54 | -1.66 |
| 2ban | LYS103 | -1.44 | -8.67 | -10.11 | 8.40 | -1.71 |
| 2ban | VAL106 | -0.88 | 0.05 | -0.83 | -0.05 | -0.88 |
| 2ban | VAL179 | -0.43 | -0.22 | -0.65 | 0.19 | -0.45 |
| 2ban | TYR188 | -0.41 | 0.13 | -0.28 | -0.05 | -0.34 |
| 2ban | TYR318 | -1.03 | 0.48 | -0.55 | -0.10 | -0.66 |
