Binding information for 3i28_ligand_1_0.mol2(FDBF00381)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i28_ligand_1_0.mol2 | 3i28 | 1 | -6.67 | c1(ccccc1)S(=O)(=O)C | 10 |
Structure and binding mode of 3i28_ligand_1_0.mol2(FDBF00381)
Important binding residues for 3i28_ligand_1_0.mol2(FDBF00381)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i28 | MET419 | -1.29 | 0.26 | -1.03 | 0.24 | -0.79 |
| 3i28 | PHE497 | -1.10 | -2.34 | -3.44 | 0.96 | -2.47 |
| 3i28 | VAL498 | -1.22 | 0.15 | -1.07 | -0.62 | -1.69 |
| 3i28 | LEU499 | -0.24 | 0.16 | -0.08 | -0.27 | -0.35 |
| 3i28 | HIS524 | -2.43 | -0.58 | -3.01 | 1.62 | -1.39 |
