Binding information for 2q54_ligand_4_1353.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q54_ligand_4_1353.mol2 | 2q54 | 0.79798 | -6.48 | C(NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C | 17 |
Structure and binding mode of 2q54_ligand_4_1353.mol2(FDBF01343)
Important binding residues for 2q54_ligand_4_1353.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q54 | ARG8 | -1.09 | -3.34 | -4.43 | 3.69 | -0.75 |
| 2q54 | ILE50 | -1.04 | -0.58 | -1.62 | 0.44 | -1.18 |
| 2q54 | ILE84 | -0.46 | 0.07 | -0.39 | -0.17 | -0.56 |
| 2q54 | GLY27 | -1.25 | -0.36 | -1.61 | 1.03 | -0.58 |
| 2q54 | ALA28 | -0.35 | -1.62 | -1.97 | 0.55 | -1.41 |
| 2q54 | ILE47 | -0.43 | 0.12 | -0.31 | -0.25 | -0.56 |
| 2q54 | GLY49 | -0.86 | -0.76 | -1.62 | 0.89 | -0.74 |
| 2q54 | ILE50 | -0.33 | -0.08 | -0.41 | 0.05 | -0.36 |
