Binding information for 4m6p_ligand_3_0.mol2(FDBF06388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m6p_ligand_3_0.mol2 | 4m6p | 0.809524 | -7.79 | Cc1ccc(cc1)S(=O)(=O)c1ccccc1 | 16 |
Structure and binding mode of 4m6p_ligand_3_0.mol2(FDBF06388)
Important binding residues for 4m6p_ligand_3_0.mol2(FDBF06388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m6p | TYR188 | -1.28 | 1.46 | 0.18 | -0.52 | -0.34 |
| 4m6p | HIS191 | -0.98 | -0.04 | -1.02 | 0.27 | -0.75 |
| 4m6p | PHE193 | -0.69 | -0.04 | -0.73 | 0.29 | -0.43 |
| 4m6p | GLY217 | -0.20 | 0.26 | 0.06 | -0.48 | -0.42 |
| 4m6p | SER241 | -0.98 | 0.24 | -0.74 | -0.25 | -0.99 |
| 4m6p | VAL242 | -2.53 | -0.50 | -3.03 | 0.97 | -2.06 |
| 4m6p | PRO273 | -0.53 | 0.05 | -0.48 | -0.02 | -0.50 |
| 4m6p | SER275 | -0.76 | -0.10 | -0.86 | 0.49 | -0.37 |
| 4m6p | ILE309 | -1.10 | -0.38 | -1.48 | 0.15 | -1.33 |
| 4m6p | ILE351 | -1.36 | -0.35 | -1.71 | 0.18 | -1.53 |
| 4m6p | ALA379 | -0.41 | -0.51 | -0.92 | 0.24 | -0.68 |
| 4m6p | TYR18 | -0.33 | 0.18 | -0.15 | -0.22 | -0.36 |
