Binding information for 3efj_ligand_1_4.mol2(FDBF02454)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3efj_ligand_1_4.mol2 | 3efj | 0.840909 | -7.22 | O(C)c1cc2c(nccc2)cc1 | 12 |
Structure and binding mode of 3efj_ligand_1_4.mol2(FDBF02454)
Important binding residues for 3efj_ligand_1_4.mol2(FDBF02454)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3efj | ILE1084 | -1.40 | -0.06 | -1.46 | -0.01 | -1.47 |
| 3efj | PHE1089 | -1.11 | -0.42 | -1.53 | 0.32 | -1.21 |
| 3efj | VAL1092 | -0.74 | -0.02 | -0.76 | -0.16 | -0.93 |
| 3efj | ALA1108 | -0.78 | -0.20 | -0.98 | 0.12 | -0.85 |
| 3efj | LEU1157 | -0.70 | 0.36 | -0.34 | -0.23 | -0.56 |
| 3efj | TYR1159 | -1.29 | -1.18 | -2.47 | 0.59 | -1.89 |
| 3efj | MET1160 | -0.31 | -2.86 | -3.17 | 1.86 | -1.31 |
| 3efj | GLY1163 | -0.72 | -0.28 | -1 | -0.11 | -1.11 |
| 3efj | MET1211 | -1.24 | -0.80 | -2.04 | 0.56 | -1.49 |
