Binding information for 3gfe_ligand_1_3.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gfe_ligand_1_3.mol2 | 3gfe | 0.462585 | -7.25 | N1C[C@@H]2[C@@H](N)CC(=O)N([C@H]2N1c1c(cc(cc1)F)F)C | 20 |
Structure and binding mode of 3gfe_ligand_1_3.mol2(FDBF05055)
Important binding residues for 3gfe_ligand_1_3.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gfe | VAL38 | -1.19 | -0.18 | -1.37 | -0.06 | -1.42 |
| 3gfe | ALA51 | -1.18 | -0.26 | -1.44 | 0.30 | -1.13 |
| 3gfe | ILE84 | -0.53 | 0.17 | -0.36 | -0.21 | -0.58 |
| 3gfe | THR106 | -0.44 | -2.96 | -3.4 | 0.70 | -2.71 |
| 3gfe | LEU108 | -1.37 | -0.95 | -2.32 | 0.29 | -2.02 |
| 3gfe | MET109 | -2.37 | -1.87 | -4.24 | 2.02 | -2.22 |
| 3gfe | ALA111 | -0.86 | 0.45 | -0.41 | -0.13 | -0.55 |
| 3gfe | ASP112 | -0.48 | -0.34 | -0.82 | 0.51 | -0.31 |
| 3gfe | ALA157 | -0.46 | -0.12 | -0.58 | 0.09 | -0.48 |
| 3gfe | LEU167 | -1.46 | -0.16 | -1.62 | 0.01 | -1.61 |
