Binding information for 4o13_ligand_3_10.mol2(FDBF06388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o13_ligand_3_10.mol2 | 4o13 | 0.809524 | -7.74 | Cc1ccc(cc1)S(=O)(=O)c1ccccc1 | 16 |
Structure and binding mode of 4o13_ligand_3_10.mol2(FDBF06388)
Important binding residues for 4o13_ligand_3_10.mol2(FDBF06388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o13 | PHE193 | -0.70 | -0.00 | -0.7 | 0.25 | -0.45 |
| 4o13 | GLY217 | -0.18 | 0.27 | 0.09 | -0.53 | -0.44 |
| 4o13 | SER241 | -0.86 | 0.16 | -0.7 | -0.21 | -0.90 |
| 4o13 | VAL242 | -2.46 | -0.52 | -2.98 | 0.97 | -2.00 |
| 4o13 | PRO273 | -0.54 | 0.02 | -0.52 | -0.01 | -0.52 |
| 4o13 | SER275 | -0.78 | 0.33 | -0.45 | 0.13 | -0.31 |
| 4o13 | ILE309 | -0.67 | -0.43 | -1.1 | 0.17 | -0.92 |
| 4o13 | ILE351 | -1.32 | -0.32 | -1.64 | 0.17 | -1.48 |
| 4o13 | ALA379 | -0.44 | -0.54 | -0.98 | 0.28 | -0.70 |
| 4o13 | TYR18 | -0.40 | 0.17 | -0.23 | -0.19 | -0.42 |
