Binding information for 1dis_ligand_3_64.mol2(FDBF00880)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1dis_ligand_3_64.mol2 | 1dis | 0.866667 | -6.40 | O(c1cccc(c1Br)OC)C | 11 |
Structure and binding mode of 1dis_ligand_3_64.mol2(FDBF00880)
Important binding residues for 1dis_ligand_3_64.mol2(FDBF00880)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1dis | LEU19 | -1.47 | -0.22 | -1.69 | -0.01 | -1.70 |
| 1dis | LEU27 | -2.12 | -0.59 | -2.71 | 0.47 | -2.24 |
| 1dis | PHE49 | -2.26 | -1.07 | -3.33 | 1.16 | -2.17 |
| 1dis | LEU54 | -0.43 | -0.06 | -0.49 | 0.02 | -0.47 |
