Binding information for 1b0h_ligand_3_12.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b0h_ligand_3_12.mol2 | 1b0h | 1 | -5.95 | C([NH3+])CCC | 5 |
Structure and binding mode of 1b0h_ligand_3_12.mol2(FDBF00030)
Important binding residues for 1b0h_ligand_3_12.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b0h | GLU32 | -0.54 | -21.64 | -22.18 | 21.62 | -0.56 |
| 1b0h | VAL34 | -0.86 | 0.12 | -0.74 | -0.21 | -0.95 |
| 1b0h | TRP416 | -1.08 | -2.81 | -3.89 | 0.21 | -3.68 |
| 1b0h | CYS417 | -0.02 | -8.61 | -8.63 | 4.61 | -4.01 |
| 1b0h | ASP419 | 0.71 | -54.98 | -54.27 | 48.62 | -5.65 |
| 1b0h | PHE426 | -0.04 | -17.80 | -17.84 | 17.45 | -0.39 |
