Binding information for 3efk_ligand_1_1.mol2(FDBF02454)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3efk_ligand_1_1.mol2 | 3efk | 0.840909 | -7.19 | O(C)c1ccc2ncccc2c1 | 12 |
Structure and binding mode of 3efk_ligand_1_1.mol2(FDBF02454)
Important binding residues for 3efk_ligand_1_1.mol2(FDBF02454)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3efk | ILE1084 | -1.61 | 0.20 | -1.41 | 0.18 | -1.24 |
| 3efk | PHE1089 | -0.77 | 0.20 | -0.57 | 0.04 | -0.53 |
| 3efk | VAL1092 | -0.73 | -0.07 | -0.8 | -0.11 | -0.90 |
| 3efk | ALA1108 | -0.66 | -0.24 | -0.9 | 0.14 | -0.75 |
| 3efk | LEU1157 | -0.67 | 0.35 | -0.32 | -0.25 | -0.58 |
| 3efk | TYR1159 | -1.40 | -1.27 | -2.67 | 0.64 | -2.03 |
| 3efk | MET1160 | -0.37 | -2.30 | -2.67 | 1.51 | -1.16 |
| 3efk | GLY1163 | -0.73 | -0.25 | -0.98 | -0.10 | -1.08 |
| 3efk | MET1211 | -1.23 | -0.68 | -1.91 | 0.42 | -1.49 |
