Binding information for 4m6p_ligand_2_0.mol2(FDBF02582)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m6p_ligand_2_0.mol2 | 4m6p | 1 | -7.49 | c1(ccccc1)S(=O)(=O)c1ccccc1 | 15 |
Structure and binding mode of 4m6p_ligand_2_0.mol2(FDBF02582)
Important binding residues for 4m6p_ligand_2_0.mol2(FDBF02582)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m6p | TYR188 | -1.28 | 1.44 | 0.16 | -0.51 | -0.35 |
| 4m6p | HIS191 | -0.89 | -0.07 | -0.96 | 0.39 | -0.57 |
| 4m6p | PHE193 | -0.60 | -0.02 | -0.62 | 0.25 | -0.37 |
| 4m6p | GLY217 | -0.19 | 0.28 | 0.09 | -0.45 | -0.37 |
| 4m6p | SER241 | -0.83 | 0.16 | -0.67 | -0.14 | -0.81 |
| 4m6p | VAL242 | -2.40 | -0.43 | -2.83 | 0.63 | -2.20 |
| 4m6p | PRO273 | -0.53 | 0.07 | -0.46 | -0.04 | -0.50 |
| 4m6p | SER275 | -0.70 | -0.07 | -0.77 | 0.44 | -0.32 |
| 4m6p | ILE309 | -1.09 | -0.38 | -1.47 | 0.15 | -1.31 |
| 4m6p | ILE351 | -1.34 | -0.34 | -1.68 | 0.18 | -1.51 |
| 4m6p | ALA379 | -0.41 | -0.50 | -0.91 | 0.24 | -0.67 |
