Binding information for 4m6q_ligand_3_36.mol2(FDBF06388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m6q_ligand_3_36.mol2 | 4m6q | 0.809524 | -7.80 | c1(ccc(cc1)C)S(=O)(=O)c1ccccc1 | 16 |
Structure and binding mode of 4m6q_ligand_3_36.mol2(FDBF06388)
Important binding residues for 4m6q_ligand_3_36.mol2(FDBF06388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m6q | HIS191 | -1.18 | -0.09 | -1.27 | 0.44 | -0.83 |
| 4m6q | GLY217 | -0.16 | 0.24 | 0.08 | -0.47 | -0.39 |
| 4m6q | SER241 | -0.77 | 0.14 | -0.63 | -0.25 | -0.87 |
| 4m6q | VAL242 | -2.32 | -0.52 | -2.84 | 0.94 | -1.90 |
| 4m6q | PRO273 | -0.54 | 0.04 | -0.5 | -0.02 | -0.52 |
| 4m6q | ILE309 | -0.33 | -0.44 | -0.77 | 0.14 | -0.63 |
| 4m6q | ILE351 | -1.35 | -0.36 | -1.71 | 0.17 | -1.55 |
| 4m6q | ALA379 | -0.60 | -0.65 | -1.25 | 0.32 | -0.93 |
| 4m6q | TYR18 | -0.53 | 0.15 | -0.38 | -0.14 | -0.52 |
