Binding information for 4mga_ligand_2_2.mol2(FDBF04962)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mga_ligand_2_2.mol2 | 4mga | 0.757576 | -7.76 | CC(c1ccc(cc1)O)(C)C | 11 |
Structure and binding mode of 4mga_ligand_2_2.mol2(FDBF04962)
Important binding residues for 4mga_ligand_2_2.mol2(FDBF04962)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mga | LEU346 | -1.28 | -0.37 | -1.65 | 0.52 | -1.13 |
| 4mga | LEU349 | -0.55 | 0.14 | -0.41 | -0.25 | -0.66 |
| 4mga | ALA350 | -0.70 | 0.02 | -0.68 | -0.20 | -0.88 |
| 4mga | GLU353 | 2.14 | -10.41 | -8.27 | 6.93 | -1.34 |
| 4mga | LEU384 | -0.42 | 0.11 | -0.31 | -0.14 | -0.45 |
| 4mga | LEU387 | -1.51 | 0.21 | -1.3 | -0.19 | -1.49 |
| 4mga | MET388 | -1.14 | 0.23 | -0.91 | 0.04 | -0.87 |
| 4mga | LEU391 | -1.22 | -0.25 | -1.47 | 0.02 | -1.45 |
| 4mga | ARG394 | -0.41 | -1.64 | -2.05 | 0.92 | -1.13 |
| 4mga | PHE404 | -0.61 | -0.35 | -0.96 | 0.43 | -0.53 |
