Binding information for 4o15_ligand_3_10.mol2(FDBF06388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o15_ligand_3_10.mol2 | 4o15 | 0.809524 | -7.73 | S(=O)(=O)(c1ccccc1)c1ccc(C)cc1 | 16 |
Structure and binding mode of 4o15_ligand_3_10.mol2(FDBF06388)
Important binding residues for 4o15_ligand_3_10.mol2(FDBF06388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o15 | HIS191 | -0.99 | 0.00 | -0.99 | 0.68 | -0.31 |
| 4o15 | PHE193 | -0.62 | 0.02 | -0.6 | 0.27 | -0.33 |
| 4o15 | GLY217 | -0.19 | 0.27 | 0.08 | -0.49 | -0.42 |
| 4o15 | SER241 | -0.81 | 0.11 | -0.7 | -0.13 | -0.83 |
| 4o15 | VAL242 | -2.33 | -0.49 | -2.82 | 0.98 | -1.84 |
| 4o15 | ALA244 | -0.38 | -0.12 | -0.5 | 0.14 | -0.36 |
| 4o15 | PRO273 | -0.65 | 0.04 | -0.61 | 0.01 | -0.60 |
| 4o15 | SER275 | -0.85 | 0.26 | -0.59 | 0.14 | -0.45 |
| 4o15 | ILE309 | -1.13 | -0.44 | -1.57 | 0.19 | -1.38 |
| 4o15 | ILE351 | -1.27 | -0.30 | -1.57 | 0.17 | -1.40 |
| 4o15 | ALA379 | -0.45 | -0.53 | -0.98 | 0.27 | -0.70 |
| 4o15 | TYR18 | -0.48 | 0.15 | -0.33 | -0.16 | -0.49 |
