Binding information for 4cqe_ligand_2_0.mol2(FDBF03804)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cqe_ligand_2_0.mol2 | 4cqe | 0.901408 | -8.50 | S(=O)(=O)(Nc1c(F)cccc1)c1c(F)ccc(F)c1 | 19 |
Structure and binding mode of 4cqe_ligand_2_0.mol2(FDBF03804)
Important binding residues for 4cqe_ligand_2_0.mol2(FDBF03804)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cqe | VAL471 | -0.79 | 0.22 | -0.57 | -0.25 | -0.82 |
| 4cqe | ALA481 | -0.46 | 0.09 | -0.37 | -0.01 | -0.38 |
| 4cqe | LEU505 | -1.82 | -0.36 | -2.18 | 0.41 | -1.77 |
| 4cqe | LEU514 | -2.63 | -1.61 | -4.24 | 1.87 | -2.37 |
| 4cqe | ILE527 | -0.68 | -0.19 | -0.87 | 0.29 | -0.58 |
| 4cqe | THR529 | -1.04 | -0.13 | -1.17 | 0.46 | -0.71 |
| 4cqe | PHE583 | -0.59 | -0.26 | -0.85 | 0.36 | -0.49 |
| 4cqe | GLY593 | -0.78 | -0.71 | -1.49 | 1.02 | -0.47 |
| 4cqe | ASP594 | -1.49 | 1.30 | -0.19 | -0.22 | -0.41 |
| 4cqe | PHE595 | -1.12 | -2.15 | -3.27 | 1.29 | -1.98 |
