Binding information for 4mhz_ligand_2_8.mol2(FDBF03627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mhz_ligand_2_8.mol2 | 4mhz | 0.615385 | -6.08 | C(C)[n+]1cc[nH]c1 | 7 |
Structure and binding mode of 4mhz_ligand_2_8.mol2(FDBF03627)
Important binding residues for 4mhz_ligand_2_8.mol2(FDBF03627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mhz | HIS128 | -0.33 | 0.06 | -0.27 | -0.20 | -0.47 |
| 4mhz | TRP189 | -0.71 | -0.81 | -1.52 | 1.14 | -0.38 |
| 4mhz | LEU239 | -0.41 | 0.62 | 0.21 | -0.83 | -0.62 |
| 4mhz | ILE295 | -0.44 | 0.25 | -0.19 | -0.36 | -0.55 |
| 4mhz | ILE313 | -0.28 | -0.14 | -0.42 | 0.09 | -0.34 |
| 4mhz | TRP321 | 0.74 | -5.27 | -4.53 | 2.75 | -1.79 |
| 4mhz | HIS322 | -0.54 | -0.01 | -0.55 | -0.17 | -0.73 |
