Binding information for 4bt4_ligand_frag_0.mol2(FDBF03150)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bt4_ligand_frag_0.mol2 | 4bt4 | 1 | -6.23 | [C@@H](O)(C)C(=O)O | 6 |
Structure and binding mode of 4bt4_ligand_frag_0.mol2(FDBF03150)
Important binding residues for 4bt4_ligand_frag_0.mol2(FDBF03150)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bt4 | LEU34 | -0.54 | -19.11 | -19.65 | 18.88 | -0.77 |
| 4bt4 | THR58 | -0.66 | -0.41 | -1.07 | 0.42 | -0.64 |
| 4bt4 | GLU65 | 2.40 | 20.00 | 22.4 | -24.71 | -2.30 |
| 4bt4 | PHE93 | -0.59 | 0.58 | -0.01 | -0.45 | -0.46 |
| 4bt4 | ARG145 | -0.72 | -48.56 | -49.28 | 48.83 | -0.45 |
| 4bt4 | LEU195 | -0.03 | 1.32 | 1.29 | -1.66 | -0.37 |
| 4bt4 | HIS207 | -0.78 | 4.06 | 3.28 | -5.00 | -1.72 |
