Binding information for 4li6_ligand_1_3.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4li6_ligand_1_3.mol2 | 4li6 | 1 | -7.83 | c1(nc2c(cccc2)c(=O)[nH]1)C | 12 |
Structure and binding mode of 4li6_ligand_1_3.mol2(FDBF00661)
Important binding residues for 4li6_ligand_1_3.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4li6 | HIS1184 | -1.42 | -1.10 | -2.52 | 0.54 | -1.98 |
| 4li6 | GLY1185 | 0.46 | -5.05 | -4.59 | 2.16 | -2.44 |
| 4li6 | SER1186 | -0.50 | 0.41 | -0.09 | -0.32 | -0.41 |
| 4li6 | TYR1213 | -2.24 | -0.17 | -2.41 | 0.42 | -2.00 |
| 4li6 | PHE1214 | -1.20 | -0.36 | -1.56 | 0.81 | -0.74 |
| 4li6 | LYS1220 | -1.35 | -0.60 | -1.95 | 0.88 | -1.07 |
| 4li6 | SER1221 | -0.57 | -5.04 | -5.61 | 4.26 | -1.34 |
| 4li6 | TYR1224 | -3.54 | 0.17 | -3.37 | 0.99 | -2.39 |
