Binding information for 4h7q_ligand_1_0.mol2(FDBF00060)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h7q_ligand_1_0.mol2 | 4h7q | 1 | -6.08 | C(=O)(O)C(=O)C | 6 |
Structure and binding mode of 4h7q_ligand_1_0.mol2(FDBF00060)
Important binding residues for 4h7q_ligand_1_0.mol2(FDBF00060)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h7q | ARG71 | -0.03 | -28.81 | -28.84 | 28.52 | -0.32 |
| 4h7q | TYR99 | 1.71 | 6.12 | 7.83 | -9.66 | -1.82 |
| 4h7q | LEU129 | -0.59 | 1.71 | 1.12 | -1.65 | -0.53 |
| 4h7q | VAL135 | -0.44 | -2.55 | -2.99 | 1.95 | -1.04 |
| 4h7q | ARG167 | -0.87 | -40.96 | -41.83 | 35.79 | -6.04 |
| 4h7q | ILE170 | -0.86 | -2.16 | -3.02 | 1.84 | -1.17 |
| 4h7q | ARG171 | -0.20 | -40.12 | -40.32 | 33.21 | -7.12 |
