Binding information for 1zub_ligand_4_3018.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1zub_ligand_4_3018.mol2 | 1zub | 1 | -6.39 | CC(=O)NCC[C@@H]1C[NH2+][C@H]2[C@H]1CCCC2 | 15 |
Structure and binding mode of 1zub_ligand_4_3018.mol2(FDBF02364)
Important binding residues for 1zub_ligand_4_3018.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1zub | LEU629 | -0.80 | -0.07 | -0.87 | 0.42 | -0.45 |
| 1zub | LEU632 | -0.57 | 0.02 | -0.55 | 0.20 | -0.34 |
| 1zub | LYS633 | -2.21 | -8.23 | -10.44 | 7.87 | -2.57 |
| 1zub | VAL634 | -0.89 | -0.43 | -1.32 | 0.40 | -0.92 |
