Binding information for 3fqe_ligand_1_3.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fqe_ligand_1_3.mol2 | 3fqe | 1 | -6.47 | Nc1cccc(c1)C | 8 |
Structure and binding mode of 3fqe_ligand_1_3.mol2(FDBF00373)
Important binding residues for 3fqe_ligand_1_3.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fqe | LEU377 | -1.71 | -0.77 | -2.48 | 0.87 | -1.62 |
| 3fqe | VAL385 | -0.77 | -0.02 | -0.79 | -0.23 | -1.02 |
| 3fqe | ALA400 | -0.22 | -0.22 | -0.44 | 0.11 | -0.33 |
| 3fqe | MET450 | -0.45 | -0.04 | -0.49 | 0.11 | -0.39 |
| 3fqe | GLY454 | -0.88 | -0.70 | -1.58 | 0.21 | -1.37 |
| 3fqe | PRO455 | -1.11 | -0.15 | -1.26 | 0.18 | -1.08 |
| 3fqe | LEU501 | -0.59 | 0.11 | -0.48 | -0.11 | -0.59 |
