Binding information for 4o13_ligand_2_5.mol2(FDBF02585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o13_ligand_2_5.mol2 | 4o13 | 0.651163 | -7.44 | c1(ccccc1)S(=O)(=O)c1ccccc1 | 15 |
Structure and binding mode of 4o13_ligand_2_5.mol2(FDBF02585)
Important binding residues for 4o13_ligand_2_5.mol2(FDBF02585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o13 | PHE193 | -0.61 | 0.02 | -0.59 | 0.21 | -0.39 |
| 4o13 | GLY217 | -0.17 | 0.29 | 0.12 | -0.50 | -0.39 |
| 4o13 | SER241 | -0.71 | 0.11 | -0.6 | -0.15 | -0.76 |
| 4o13 | VAL242 | -2.34 | -0.42 | -2.76 | 0.60 | -2.16 |
| 4o13 | PRO273 | -0.53 | 0.04 | -0.49 | -0.03 | -0.52 |
| 4o13 | ILE309 | -0.66 | -0.42 | -1.08 | 0.16 | -0.91 |
| 4o13 | ILE351 | -1.30 | -0.31 | -1.61 | 0.16 | -1.45 |
| 4o13 | ALA379 | -0.44 | -0.53 | -0.97 | 0.28 | -0.69 |
