Binding information for 4f6u_ligand_1_5.mol2(FDBF04162)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f6u_ligand_1_5.mol2 | 4f6u | 1 | -5.94 | C[NH+]1CCOCC1 | 7 |
Structure and binding mode of 4f6u_ligand_1_5.mol2(FDBF04162)
Important binding residues for 4f6u_ligand_1_5.mol2(FDBF04162)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f6u | VAL35 | -0.67 | 1.35 | 0.68 | -1.24 | -0.56 |
| 4f6u | ALA50 | -0.96 | 0.87 | -0.09 | -0.73 | -0.82 |
| 4f6u | ILE79 | -0.78 | 1.84 | 1.06 | -1.75 | -0.70 |
| 4f6u | PHE97 | -1.41 | -0.50 | -1.91 | 0.43 | -1.48 |
| 4f6u | TYR99 | -1.24 | 0.44 | -0.8 | -0.51 | -1.31 |
| 4f6u | ALA100 | -1.05 | -2.16 | -3.21 | 1.64 | -1.56 |
| 4f6u | MET174 | -0.75 | -2.12 | -2.87 | 1.93 | -0.94 |
