Binding information for 4mga_ligand_1_2.mol2(FDBF03474)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mga_ligand_1_2.mol2 | 4mga | 1 | -7.37 | c1(ccc(cc1)O)C(C)C | 10 |
Structure and binding mode of 4mga_ligand_1_2.mol2(FDBF03474)
Important binding residues for 4mga_ligand_1_2.mol2(FDBF03474)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mga | LEU346 | -1.06 | -0.38 | -1.44 | 0.50 | -0.94 |
| 4mga | LEU349 | -0.53 | 0.13 | -0.4 | -0.24 | -0.64 |
| 4mga | ALA350 | -0.64 | 0.02 | -0.62 | -0.17 | -0.79 |
| 4mga | GLU353 | 2.14 | -10.43 | -8.29 | 6.90 | -1.39 |
| 4mga | LEU384 | -0.35 | 0.10 | -0.25 | -0.13 | -0.38 |
| 4mga | LEU387 | -1.48 | 0.21 | -1.27 | -0.18 | -1.46 |
| 4mga | MET388 | -1.12 | 0.22 | -0.9 | 0.04 | -0.85 |
| 4mga | LEU391 | -1.21 | -0.24 | -1.45 | 0.03 | -1.42 |
| 4mga | ARG394 | -0.40 | -1.62 | -2.02 | 0.92 | -1.11 |
| 4mga | PHE404 | -0.63 | -0.35 | -0.98 | 0.43 | -0.56 |
