Binding information for 4k9g_ligand_1_1.mol2(FDBF04544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k9g_ligand_1_1.mol2 | 4k9g | 0.833333 | -6.11 | C[C@H]1O[NH2+]CC1 | 6 |
Structure and binding mode of 4k9g_ligand_1_1.mol2(FDBF04544)
Important binding residues for 4k9g_ligand_1_1.mol2(FDBF04544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k9g | LYS32 | -0.88 | -8.76 | -9.64 | 8.68 | -0.95 |
| 4k9g | TYR36 | -1.06 | -0.47 | -1.53 | 0.64 | -0.89 |
| 4k9g | ILE64 | -0.95 | 0.09 | -0.86 | -0.31 | -1.17 |
| 4k9g | TYR95 | -0.64 | -0.26 | -0.9 | 0.42 | -0.48 |
