Binding information for 4n8e_ligand_1_2.mol2(FDBF00784)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n8e_ligand_1_2.mol2 | 4n8e | 0.888889 | -6.51 | C1CCC(CC1)N1C(=O)CCCC1 | 13 |
Structure and binding mode of 4n8e_ligand_1_2.mol2(FDBF00784)
Important binding residues for 4n8e_ligand_1_2.mol2(FDBF00784)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n8e | ARG125 | -0.71 | 0.51 | -0.2 | -0.21 | -0.41 |
| 4n8e | PHE357 | -2.17 | -0.02 | -2.19 | 0.59 | -1.60 |
| 4n8e | TYR666 | -1.02 | 0.02 | -1 | 0.67 | -0.33 |
