Binding information for 3bu1_ligand_1_1.mol2(FDBF00051)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bu1_ligand_1_1.mol2 | 3bu1 | 1 | -6.08 | Cc1[nH+]c[nH]c1 | 6 |
Structure and binding mode of 3bu1_ligand_1_1.mol2(FDBF00051)
Important binding residues for 3bu1_ligand_1_1.mol2(FDBF00051)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bu1 | TYR21 | -0.68 | -0.06 | -0.74 | 0.27 | -0.47 |
| 3bu1 | VAL37 | -0.78 | 0.11 | -0.67 | -0.13 | -0.80 |
| 3bu1 | TYR51 | 1.02 | -3.27 | -2.25 | 1.87 | -0.38 |
| 3bu1 | ILE76 | -1.14 | 0.38 | -0.76 | -0.35 | -1.12 |
| 3bu1 | VAL96 | -0.56 | -0.27 | -0.83 | 0.10 | -0.72 |
| 3bu1 | TRP105 | -1.32 | -0.23 | -1.55 | 0.65 | -0.90 |
