Binding information for 4bt5_ligand_frag_0.mol2(FDBF03150)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bt5_ligand_frag_0.mol2 | 4bt5 | 1 | -6.23 | C(=O)(O)[C@H](O)C | 6 |
Structure and binding mode of 4bt5_ligand_frag_0.mol2(FDBF03150)
Important binding residues for 4bt5_ligand_frag_0.mol2(FDBF03150)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bt5 | LEU34 | -0.43 | -19.16 | -19.59 | 18.89 | -0.70 |
| 4bt5 | GLY57 | -0.61 | 0.22 | -0.39 | 0.08 | -0.31 |
| 4bt5 | THR58 | -0.60 | -0.35 | -0.95 | 0.37 | -0.58 |
| 4bt5 | GLU65 | 2.27 | 20.50 | 22.77 | -24.75 | -1.98 |
| 4bt5 | PHE93 | -0.58 | 0.47 | -0.11 | -0.32 | -0.43 |
| 4bt5 | ARG145 | -0.66 | -47.77 | -48.43 | 47.81 | -0.62 |
| 4bt5 | LEU195 | -0.03 | 1.31 | 1.28 | -1.61 | -0.33 |
| 4bt5 | HIS207 | -0.82 | 3.88 | 3.06 | -4.93 | -1.88 |
| 4bt5 | ALA252 | -0.07 | -20.23 | -20.3 | 19.93 | -0.36 |
