Binding information for 4tq3_ligand_2_22.mol2(FDBF00123)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tq3_ligand_2_22.mol2 | 4tq3 | 1 | -6.64 | CCC=C(C)C | 6 |
Structure and binding mode of 4tq3_ligand_2_22.mol2(FDBF00123)
Important binding residues for 4tq3_ligand_2_22.mol2(FDBF00123)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tq3 | PHE65 | -0.64 | -0.02 | -0.66 | 0.14 | -0.51 |
| 4tq3 | ILE135 | -0.39 | 0.09 | -0.3 | -0.05 | -0.35 |
| 4tq3 | GLY136 | -0.71 | 0.00 | -0.71 | 0.02 | -0.69 |
| 4tq3 | TYR139 | -1.28 | -0.12 | -1.4 | 0.35 | -1.06 |
| 4tq3 | CYS155 | -0.49 | 0.03 | -0.46 | 0.13 | -0.34 |
| 4tq3 | ASN156 | -0.90 | 0.07 | -0.83 | 0.41 | -0.42 |
