Binding information for 1b3h_ligand_3_281.mol2(FDBF00332)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b3h_ligand_3_281.mol2 | 1b3h | 1 | -7.06 | C(C1CCCCC1)CNC=O | 11 |
Structure and binding mode of 1b3h_ligand_3_281.mol2(FDBF00332)
Important binding residues for 1b3h_ligand_3_281.mol2(FDBF00332)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b3h | GLY33 | -0.77 | -0.25 | -1.02 | 0.35 | -0.67 |
| 1b3h | VAL34 | -0.50 | -0.19 | -0.69 | 0.21 | -0.48 |
| 1b3h | LEU401 | -0.83 | 0.03 | -0.8 | -0.02 | -0.82 |
| 1b3h | ARG404 | -1.17 | 0.98 | -0.19 | -0.28 | -0.47 |
| 1b3h | HIS405 | -0.65 | -0.24 | -0.89 | 0.28 | -0.62 |
| 1b3h | TRP416 | -1.09 | -1.63 | -2.72 | 1.22 | -1.50 |
| 1b3h | CYS417 | -0.57 | -1.60 | -2.17 | 0.59 | -1.58 |
