Binding information for 1x76_ligand_frag_1.mol2(FDBF00379)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1x76_ligand_frag_1.mol2 | 1x76 | 0.660714 | -7.15 | c1cc2c(o1)c(cc(c2)O)C#N | 12 |
Structure and binding mode of 1x76_ligand_frag_1.mol2(FDBF00379)
Important binding residues for 1x76_ligand_frag_1.mol2(FDBF00379)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1x76 | LEU298 | -1.66 | -0.65 | -2.31 | 0.52 | -1.80 |
| 1x76 | MET336 | -0.71 | -0.00 | -0.71 | 0.01 | -0.70 |
| 1x76 | PHE356 | -0.61 | -0.20 | -0.81 | 0.22 | -0.58 |
| 1x76 | ILE373 | -1.22 | 0.56 | -0.66 | -0.54 | -1.20 |
| 1x76 | ILE376 | -0.73 | -0.22 | -0.95 | -0.12 | -1.07 |
| 1x76 | PHE377 | -0.64 | -0.20 | -0.84 | 0.34 | -0.50 |
| 1x76 | LEU380 | -0.38 | -0.30 | -0.68 | 0.23 | -0.45 |
| 1x76 | HIS475 | -0.12 | -5.13 | -5.25 | 3.04 | -2.22 |
| 1x76 | LEU476 | -1.37 | -0.25 | -1.62 | 0.03 | -1.59 |
| 1x76 | MET479 | -0.23 | 0.04 | -0.19 | -0.15 | -0.34 |
