Binding information for 4bt3_ligand_frag_0.mol2(FDBF03150)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bt3_ligand_frag_0.mol2 | 4bt3 | 1 | -6.29 | C(=O)(O)[C@@H](O)C | 6 |
Structure and binding mode of 4bt3_ligand_frag_0.mol2(FDBF03150)
Important binding residues for 4bt3_ligand_frag_0.mol2(FDBF03150)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bt3 | LEU34 | -0.45 | -19.10 | -19.55 | 18.83 | -0.71 |
| 4bt3 | THR58 | -0.47 | -0.55 | -1.02 | 0.50 | -0.51 |
| 4bt3 | LEU62 | -0.31 | -15.22 | -15.53 | 15.15 | -0.38 |
| 4bt3 | GLU65 | 3.84 | 17.80 | 21.64 | -24.12 | -2.48 |
| 4bt3 | ARG145 | -0.96 | -51.96 | -52.92 | 51.80 | -1.12 |
| 4bt3 | LEU157 | -0.48 | 17.25 | 16.77 | -17.11 | -0.35 |
| 4bt3 | HIS196 | -0.58 | 12.64 | 12.06 | -12.39 | -0.33 |
| 4bt3 | HIS207 | -1.03 | 4.70 | 3.67 | -5.40 | -1.73 |
| 4bt3 | ALA252 | -0.08 | -20.28 | -20.36 | 20.06 | -0.31 |
