Binding information for 5akj_ligand_2_0.mol2(FDBF00362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5akj_ligand_2_0.mol2 | 5akj | 0.844444 | -7.37 | S(c1[nH+]c2c(cccc2)[nH]1)C | 11 |
Structure and binding mode of 5akj_ligand_2_0.mol2(FDBF00362)
Important binding residues for 5akj_ligand_2_0.mol2(FDBF00362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5akj | PHE267 | -1.27 | -0.72 | -1.99 | 1.33 | -0.65 |
| 5akj | TRP336 | -1.02 | -0.37 | -1.39 | 0.29 | -1.09 |
| 5akj | GLN384 | -0.50 | 0.11 | -0.39 | 0.01 | -0.38 |
| 5akj | PHE387 | -0.59 | 0.46 | -0.13 | -0.18 | -0.31 |
| 5akj | VAL498 | -0.82 | -1.94 | -2.76 | 1.63 | -1.13 |
| 5akj | LEU499 | -0.66 | 0.44 | -0.22 | -0.38 | -0.60 |
