Binding information for 1b6h_ligand_3_78.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b6h_ligand_3_78.mol2 | 1b6h | 1 | -5.96 | C(CC[NH3+])C | 5 |
Structure and binding mode of 1b6h_ligand_3_78.mol2(FDBF00030)
Important binding residues for 1b6h_ligand_3_78.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b6h | GLU32 | -0.52 | -22.87 | -23.39 | 22.87 | -0.52 |
| 1b6h | VAL34 | -0.85 | -0.02 | -0.87 | -0.07 | -0.94 |
| 1b6h | TYR109 | -0.17 | -15.86 | -16.03 | 15.37 | -0.66 |
| 1b6h | TRP416 | -1.11 | -2.68 | -3.79 | 0.42 | -3.37 |
| 1b6h | CYS417 | 0.19 | -8.72 | -8.53 | 4.67 | -3.86 |
| 1b6h | ASP419 | 0.96 | -54.88 | -53.92 | 47.62 | -6.30 |
| 1b6h | PHE426 | -0.04 | -17.84 | -17.88 | 17.51 | -0.37 |
