Binding information for 4gr0_ligand_1_3.mol2(FDBF00686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gr0_ligand_1_3.mol2 | 4gr0 | 1 | -5.97 | n1oc(cc1)C | 6 |
Structure and binding mode of 4gr0_ligand_1_3.mol2(FDBF00686)
Important binding residues for 4gr0_ligand_1_3.mol2(FDBF00686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gr0 | LEU181 | -0.75 | 0.15 | -0.6 | -0.07 | -0.68 |
| 4gr0 | ALA182 | -0.57 | -0.37 | -0.94 | 0.54 | -0.40 |
| 4gr0 | LEU214 | -0.21 | 0.05 | -0.16 | -0.17 | -0.32 |
| 4gr0 | THR215 | -0.64 | -0.11 | -0.75 | -0.03 | -0.78 |
| 4gr0 | TYR240 | -1.15 | -0.58 | -1.73 | 0.52 | -1.21 |
