Binding information for 4b85_ligand_4_14.mol2(FDBF00393)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b85_ligand_4_14.mol2 | 4b85 | 1 | -6.33 | C(C)[NH+](CC)CC | 7 |
Structure and binding mode of 4b85_ligand_4_14.mol2(FDBF00393)
Important binding residues for 4b85_ligand_4_14.mol2(FDBF00393)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b85 | TRP86 | -2.70 | -2.69 | -5.39 | 2.47 | -2.91 |
| 4b85 | TYR337 | -1.32 | 17.11 | 15.79 | -16.20 | -0.42 |
| 4b85 | GLY448 | -0.46 | 0.12 | -0.34 | -0.01 | -0.36 |
