Binding information for 4dei_ligand_1_2.mol2(FDBF06668)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dei_ligand_1_2.mol2 | 4dei | 0.942857 | -7.26 | c1cc2cc(cnc2cc1)O | 11 |
Structure and binding mode of 4dei_ligand_1_2.mol2(FDBF06668)
Important binding residues for 4dei_ligand_1_2.mol2(FDBF06668)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dei | ILE1084 | -0.98 | -1.46 | -2.44 | 1.54 | -0.90 |
| 4dei | VAL1092 | -0.95 | -0.19 | -1.14 | -0.02 | -1.17 |
| 4dei | ALA1108 | -1.02 | -0.24 | -1.26 | 0.13 | -1.14 |
| 4dei | LEU1157 | -0.78 | 0.32 | -0.46 | -0.28 | -0.74 |
| 4dei | TYR1159 | -1.67 | -1.20 | -2.87 | 0.77 | -2.11 |
| 4dei | MET1160 | -0.96 | -2.24 | -3.2 | 1.21 | -1.99 |
| 4dei | MET1211 | -1.34 | -0.12 | -1.46 | 0.22 | -1.24 |
