Binding information for 5ak0_ligand_2_0.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ak0_ligand_2_0.mol2 | 5ak0 | 0.911765 | -7.55 | c1(ccccc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
Structure and binding mode of 5ak0_ligand_2_0.mol2(FDBF04391)
Important binding residues for 5ak0_ligand_2_0.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ak0 | ILE50 | -0.60 | 0.15 | -0.45 | -0.15 | -0.60 |
| 5ak0 | VAL217 | -1.21 | -0.28 | -1.49 | 1.07 | -0.42 |
| 5ak0 | GLY218 | -1.44 | -2.67 | -4.11 | 3.39 | -0.72 |
| 5ak0 | PHE221 | -0.98 | -13.04 | -14.02 | 13.27 | -0.75 |
| 5ak0 | LEU238 | -0.81 | -7.43 | -8.24 | 5.26 | -2.99 |
| 5ak0 | MET239 | -1.52 | -2.58 | -4.1 | 3.49 | -0.61 |
| 5ak0 | ILE241 | -1.52 | -7.97 | -9.49 | 6.95 | -2.54 |
| 5ak0 | HIS242 | -1.27 | 0.11 | -1.16 | 0.05 | -1.12 |
| 5ak0 | VAL243 | -0.57 | 0.59 | 0.02 | -0.49 | -0.46 |
