Binding information for 3i28_ligand_2_11.mol2(FDBF00028)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i28_ligand_2_11.mol2 | 3i28 | 1 | -5.87 | C(=O)NCC | 5 |
Structure and binding mode of 3i28_ligand_2_11.mol2(FDBF00028)
Important binding residues for 3i28_ligand_2_11.mol2(FDBF00028)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i28 | PHE267 | -0.81 | -0.29 | -1.1 | 0.57 | -0.53 |
| 3i28 | TRP336 | -0.75 | -0.58 | -1.33 | 0.41 | -0.92 |
| 3i28 | VAL498 | -0.31 | 0.06 | -0.25 | -0.28 | -0.53 |
| 3i28 | LEU499 | -0.28 | 0.10 | -0.18 | -0.15 | -0.33 |
