Binding information for 4jnm_ligand_2_0.mol2(FDBF02582)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jnm_ligand_2_0.mol2 | 4jnm | 1 | -7.45 | c1(ccccc1)S(=O)(=O)c1ccccc1 | 15 |
Structure and binding mode of 4jnm_ligand_2_0.mol2(FDBF02582)
Important binding residues for 4jnm_ligand_2_0.mol2(FDBF02582)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jnm | HIS191 | -1.23 | 0.53 | -0.7 | 0.31 | -0.40 |
| 4jnm | VAL242 | -1.39 | -0.12 | -1.51 | 0.02 | -1.48 |
| 4jnm | PRO273 | -0.90 | 0.15 | -0.75 | -0.24 | -0.99 |
| 4jnm | SER275 | -0.42 | -0.23 | -0.65 | 0.26 | -0.39 |
| 4jnm | PRO307 | -0.63 | 0.13 | -0.5 | -0.00 | -0.51 |
| 4jnm | ILE309 | -1.32 | -0.09 | -1.41 | 0.07 | -1.34 |
| 4jnm | ARG349 | -0.43 | -0.40 | -0.83 | 0.46 | -0.38 |
| 4jnm | ILE351 | -1.27 | -0.22 | -1.49 | 0.16 | -1.33 |
| 4jnm | ALA379 | -0.49 | -0.55 | -1.04 | 0.30 | -0.74 |
