Binding information for 1b9j_ligand_3_12.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b9j_ligand_3_12.mol2 | 1b9j | 1 | -5.95 | CCCC[NH3+] | 5 |
Structure and binding mode of 1b9j_ligand_3_12.mol2(FDBF00030)
Important binding residues for 1b9j_ligand_3_12.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b9j | GLU32 | -0.51 | -22.61 | -23.12 | 22.63 | -0.48 |
| 1b9j | VAL34 | -0.92 | 0.08 | -0.84 | -0.14 | -0.98 |
| 1b9j | TYR109 | -0.08 | -15.77 | -15.85 | 15.43 | -0.43 |
| 1b9j | TRP416 | -1.14 | -2.44 | -3.58 | 0.32 | -3.26 |
| 1b9j | CYS417 | 0.08 | -8.64 | -8.56 | 4.63 | -3.93 |
| 1b9j | ASP419 | 0.37 | -54.42 | -54.05 | 47.52 | -6.54 |
| 1b9j | PHE426 | -0.04 | -17.86 | -17.9 | 17.56 | -0.34 |
