Binding information for 3el1_ligand_1_12.mol2(FDBF00007)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3el1_ligand_1_12.mol2 | 3el1 | 1 | -6.34 | CC(C)(C)C | 5 |
Structure and binding mode of 3el1_ligand_1_12.mol2(FDBF00007)
Important binding residues for 3el1_ligand_1_12.mol2(FDBF00007)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3el1 | ALA28 | -0.67 | 0.01 | -0.66 | 0.08 | -0.58 |
| 3el1 | VAL32 | -0.64 | -0.08 | -0.72 | 0.38 | -0.35 |
| 3el1 | ILE47 | -0.83 | 0.01 | -0.82 | -0.05 | -0.87 |
| 3el1 | GLY49 | -0.43 | 0.00 | -0.43 | 0.12 | -0.31 |
| 3el1 | ILE84 | -0.60 | 0.01 | -0.59 | -0.05 | -0.64 |
