Binding information for 4u7q_ligand_2_135.mol2(FDBF07594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u7q_ligand_2_135.mol2 | 4u7q | 1 | -6.05 | C(C)(C)CNC(=O)O | 8 |
Structure and binding mode of 4u7q_ligand_2_135.mol2(FDBF07594)
Important binding residues for 4u7q_ligand_2_135.mol2(FDBF07594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u7q | ARG8 | -0.08 | -10.05 | -10.13 | 9.79 | -0.34 |
| 4u7q | ILE50 | -0.37 | -0.20 | -0.57 | 0.15 | -0.43 |
| 4u7q | ALA28 | -0.80 | -4.42 | -5.22 | 2.85 | -2.37 |
| 4u7q | ASP29 | -0.94 | 27.31 | 26.37 | -28.51 | -2.14 |
| 4u7q | ILE47 | -0.78 | -2.43 | -3.21 | 2.18 | -1.03 |
| 4u7q | ILE84 | -0.63 | -0.18 | -0.81 | 0.08 | -0.73 |
| 4u7q | ARG87 | -0.06 | -22.16 | -22.22 | 21.90 | -0.33 |
