Binding information for 4gr8_ligand_1_3.mol2(FDBF00686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gr8_ligand_1_3.mol2 | 4gr8 | 1 | -5.94 | n1oc(cc1)C | 6 |
Structure and binding mode of 4gr8_ligand_1_3.mol2(FDBF00686)
Important binding residues for 4gr8_ligand_1_3.mol2(FDBF00686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gr8 | LEU181 | -0.65 | 0.18 | -0.47 | -0.12 | -0.59 |
| 4gr8 | ALA182 | -0.46 | -0.33 | -0.79 | 0.48 | -0.31 |
| 4gr8 | LEU214 | -0.21 | 0.04 | -0.17 | -0.16 | -0.33 |
| 4gr8 | THR215 | -0.51 | 0.09 | -0.42 | -0.15 | -0.57 |
| 4gr8 | TYR240 | -1.25 | -0.62 | -1.87 | 0.54 | -1.32 |
