Binding information for 4bbg_ligand_3_33.mol2(FDBF01313)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bbg_ligand_3_33.mol2 | 4bbg | 1 | -5.17 | CSCC[NH3+] | 5 |
Structure and binding mode of 4bbg_ligand_3_33.mol2(FDBF01313)
Important binding residues for 4bbg_ligand_3_33.mol2(FDBF01313)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bbg | PHE113 | -0.07 | -21.16 | -21.23 | 20.74 | -0.49 |
| 4bbg | GLU116 | -0.83 | -41.38 | -42.21 | 39.93 | -2.28 |
| 4bbg | GLY117 | -0.74 | -8.54 | -9.28 | 6.60 | -2.69 |
| 4bbg | GLU118 | -0.73 | -22.15 | -22.88 | 22.12 | -0.77 |
| 4bbg | ASP265 | -0.01 | -32.82 | -32.83 | 32.47 | -0.37 |
