Binding information for 4k4f_ligand_1_3.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k4f_ligand_1_3.mol2 | 4k4f | 0.686275 | -6.96 | c1(cccc2c1nccc2)NC=O | 13 |
Structure and binding mode of 4k4f_ligand_1_3.mol2(FDBF02457)
Important binding residues for 4k4f_ligand_1_3.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k4f | PHE1188 | -2.04 | 0.57 | -1.47 | -0.07 | -1.53 |
| 4k4f | ALA1191 | -0.59 | -0.66 | -1.25 | 0.27 | -0.98 |
| 4k4f | ILE1192 | -1.67 | -0.24 | -1.91 | 0.15 | -1.77 |
| 4k4f | PHE1197 | -0.90 | -1.68 | -2.58 | 0.78 | -1.79 |
| 4k4f | ASP1198 | -1.54 | -0.72 | -2.26 | 0.46 | -1.79 |
| 4k4f | HIS1201 | -3.20 | 1.20 | -2 | 1.20 | -0.79 |
