Binding information for 4igr_ligand_2_7.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4igr_ligand_2_7.mol2 | 4igr | 1 | -6.21 | CC(C)C(=O)O | 6 |
Structure and binding mode of 4igr_ligand_2_7.mol2(FDBF00047)
Important binding residues for 4igr_ligand_2_7.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4igr | TYR491 | -1.30 | -1.49 | -2.79 | 1.88 | -0.90 |
| 4igr | VAL687 | -0.98 | 0.70 | -0.28 | -0.91 | -1.20 |
| 4igr | GLY690 | -0.51 | -5.74 | -6.25 | 4.03 | -2.22 |
| 4igr | ALA691 | -0.66 | -5.21 | -5.87 | 4.16 | -1.71 |
| 4igr | THR692 | 0.39 | -16.35 | -15.96 | 12.23 | -3.74 |
| 4igr | MET738 | -0.27 | -1.96 | -2.23 | 1.38 | -0.85 |
| 4igr | LYS763 | -0.03 | -36.15 | -36.18 | 35.84 | -0.34 |
