Binding information for 3fur_ligand_1_3.mol2(FDBF06668)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fur_ligand_1_3.mol2 | 3fur | 0.942857 | -6.60 | c1(cc2ccccc2nc1)O | 11 |
Structure and binding mode of 3fur_ligand_1_3.mol2(FDBF06668)
Important binding residues for 3fur_ligand_1_3.mol2(FDBF06668)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fur | ILE281 | -0.66 | -0.09 | -0.75 | 0.18 | -0.57 |
| 3fur | GLY284 | -1.02 | 0.52 | -0.5 | -0.55 | -1.05 |
| 3fur | CYS285 | -1.16 | -0.13 | -1.29 | 0.12 | -1.17 |
| 3fur | ARG288 | -1.05 | -0.65 | -1.7 | 0.70 | -1.00 |
| 3fur | LEU330 | -0.31 | -0.51 | -0.82 | 0.49 | -0.33 |
| 3fur | ILE341 | -2.04 | -0.82 | -2.86 | 0.38 | -2.48 |
| 3fur | SER342 | -0.57 | -0.96 | -1.53 | 1.03 | -0.50 |
| 3fur | MET348 | -0.45 | -0.18 | -0.63 | 0.24 | -0.38 |
