Binding information for 4j7e_ligand_1_2.mol2(FDBF01909)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j7e_ligand_1_2.mol2 | 4j7e | 0.457143 | -5.98 | C[N@@H+]1CCN(C(=O)N2[C@H]([C@H]([NH2+][C@@H]2C)C)C)CC1 | 17 |
Structure and binding mode of 4j7e_ligand_1_2.mol2(FDBF01909)
Important binding residues for 4j7e_ligand_1_2.mol2(FDBF01909)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j7e | GLY54 | -0.74 | -1.08 | -1.82 | 0.54 | -1.29 |
| 4j7e | VAL89 | -0.87 | -0.79 | -1.66 | 1.13 | -0.53 |
