Binding information for 4ea1_ligand_3_7.mol2(FDBF00087)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ea1_ligand_3_7.mol2 | 4ea1 | 1 | -7.05 | C(C(C)C)CC=C(C)C | 9 |
Structure and binding mode of 4ea1_ligand_3_7.mol2(FDBF00087)
Important binding residues for 4ea1_ligand_3_7.mol2(FDBF00087)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ea1 | PHE22 | -1.37 | -0.12 | -1.49 | 0.85 | -0.64 |
| 4ea1 | ALA134 | -0.72 | -0.01 | -0.73 | 0.02 | -0.71 |
| 4ea1 | VAL137 | -1.71 | -0.11 | -1.82 | -0.37 | -2.19 |
| 4ea1 | GLY138 | -0.55 | 0.10 | -0.45 | 0.07 | -0.38 |
| 4ea1 | LEU141 | -0.52 | -0.02 | -0.54 | 0.00 | -0.53 |
| 4ea1 | LEU160 | -0.58 | 0.08 | -0.5 | -0.19 | -0.69 |
| 4ea1 | GLY161 | -0.99 | 0.11 | -0.88 | 0.13 | -0.76 |
| 4ea1 | LEU164 | -1.64 | -0.11 | -1.75 | -0.10 | -1.85 |
