Binding information for 4gr3_ligand_1_3.mol2(FDBF00686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gr3_ligand_1_3.mol2 | 4gr3 | 1 | -5.97 | Cc1oncc1 | 6 |
Structure and binding mode of 4gr3_ligand_1_3.mol2(FDBF00686)
Important binding residues for 4gr3_ligand_1_3.mol2(FDBF00686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gr3 | LEU181 | -0.70 | 0.19 | -0.51 | -0.09 | -0.60 |
| 4gr3 | ALA182 | -0.50 | -0.35 | -0.85 | 0.52 | -0.32 |
| 4gr3 | LEU214 | -0.22 | 0.11 | -0.11 | -0.21 | -0.32 |
| 4gr3 | THR215 | -0.51 | 0.21 | -0.3 | -0.25 | -0.54 |
| 4gr3 | TYR240 | -1.21 | -0.56 | -1.77 | 0.51 | -1.27 |
