Binding information for 4bt4_ligand_frag_1.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bt4_ligand_frag_1.mol2 | 4bt4 | 1 | -5.74 | C(O)C | 3 |
Structure and binding mode of 4bt4_ligand_frag_1.mol2(FDBF00041)
Important binding residues for 4bt4_ligand_frag_1.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bt4 | THR58 | -0.56 | 0.33 | -0.23 | -0.21 | -0.44 |
| 4bt4 | GLU65 | -0.06 | -6.54 | -6.6 | 5.77 | -0.83 |
| 4bt4 | ARG145 | 0.46 | -5.91 | -5.45 | 2.64 | -2.81 |
| 4bt4 | VAL147 | -0.66 | -0.02 | -0.68 | 0.01 | -0.67 |
| 4bt4 | LEU157 | -0.49 | 0.61 | 0.12 | -0.57 | -0.45 |
| 4bt4 | HIS207 | -0.26 | 0.31 | 0.05 | -0.57 | -0.52 |
