Binding information for 4fny_ligand_1_1.mol2(FDBF02454)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fny_ligand_1_1.mol2 | 4fny | 0.840909 | -7.19 | c1cc2c(cc1OC)cccn2 | 12 |
Structure and binding mode of 4fny_ligand_1_1.mol2(FDBF02454)
Important binding residues for 4fny_ligand_1_1.mol2(FDBF02454)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fny | LEU1122 | -1.73 | -0.26 | -1.99 | 0.36 | -1.63 |
| 4fny | VAL1130 | -0.72 | -0.03 | -0.75 | -0.06 | -0.81 |
| 4fny | ALA1148 | -0.85 | -0.23 | -1.08 | 0.13 | -0.95 |
| 4fny | VAL1180 | -0.37 | -0.01 | -0.38 | -0.04 | -0.42 |
| 4fny | LEU1196 | -0.64 | 0.34 | -0.3 | -0.32 | -0.62 |
| 4fny | LEU1198 | -1.15 | -1.16 | -2.31 | 0.34 | -1.97 |
| 4fny | MET1199 | -1.29 | -2.51 | -3.8 | 1.54 | -2.26 |
| 4fny | GLY1202 | -0.47 | -0.10 | -0.57 | -0.11 | -0.68 |
| 4fny | LEU1256 | -1.83 | -0.21 | -2.04 | 0.07 | -1.97 |
