Binding information for 1db1_ligand_frag_4.mol2(FDBF00042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1db1_ligand_frag_4.mol2 | 1db1 | 1 | -6.27 | CC(O)(C)C | 5 |
Structure and binding mode of 1db1_ligand_frag_4.mol2(FDBF00042)
Important binding residues for 1db1_ligand_frag_4.mol2(FDBF00042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1db1 | LEU227 | -0.45 | -0.11 | -0.56 | 0.11 | -0.46 |
| 1db1 | LEU230 | -0.38 | 0.02 | -0.36 | 0.03 | -0.33 |
| 1db1 | ALA231 | -0.34 | -0.02 | -0.36 | -0.03 | -0.39 |
| 1db1 | VAL234 | -0.32 | 0.11 | -0.21 | -0.13 | -0.34 |
| 1db1 | HIS397 | -0.01 | -2.33 | -2.34 | 1.70 | -0.64 |
| 1db1 | TYR401 | -0.65 | -0.41 | -1.06 | 0.45 | -0.61 |
