Binding information for 4igr_ligand_3_6.mol2(FDBF00179)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4igr_ligand_3_6.mol2 | 4igr | 1 | -6.41 | C[C@@H](CC)C(=O)O | 7 |
Structure and binding mode of 4igr_ligand_3_6.mol2(FDBF00179)
Important binding residues for 4igr_ligand_3_6.mol2(FDBF00179)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4igr | TYR491 | -1.57 | -1.56 | -3.13 | 2.14 | -0.99 |
| 4igr | VAL687 | -1.15 | 0.72 | -0.43 | -0.90 | -1.33 |
| 4igr | GLY690 | -0.52 | -5.66 | -6.18 | 3.96 | -2.22 |
| 4igr | ALA691 | -0.67 | -5.15 | -5.82 | 4.10 | -1.71 |
| 4igr | THR692 | 0.36 | -16.21 | -15.85 | 12.12 | -3.74 |
| 4igr | MET738 | -0.31 | -1.95 | -2.26 | 1.37 | -0.89 |
| 4igr | LYS763 | -0.04 | -35.95 | -35.99 | 35.66 | -0.32 |
