Binding information for 4bfy_ligand_1_5.mol2(FDBF01634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bfy_ligand_1_5.mol2 | 4bfy | 0.894737 | -6.54 | c1ccc(nc1)N1CC[NH2+]CC1 | 12 |
Structure and binding mode of 4bfy_ligand_1_5.mol2(FDBF01634)
Important binding residues for 4bfy_ligand_1_5.mol2(FDBF01634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bfy | LEU132 | -0.54 | -12.29 | -12.83 | 12.29 | -0.53 |
| 4bfy | LYS147 | -2.90 | 18.04 | 15.14 | -17.57 | -2.43 |
| 4bfy | GLY148 | -0.71 | 0.35 | -0.36 | -0.15 | -0.52 |
| 4bfy | LEU203 | -0.52 | 1.02 | 0.5 | -0.94 | -0.44 |
| 4bfy | TYR235 | -0.26 | -1.70 | -1.96 | 1.61 | -0.35 |
| 4bfy | ILE276 | -0.76 | 1.94 | 1.18 | -1.68 | -0.50 |
