Binding information for 2q2z_ligand_2_6.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q2z_ligand_2_6.mol2 | 2q2z | 0.512605 | -7.42 | C(=O)(C)C1=NNC[C@H]1c1ccccc1 | 14 |
Structure and binding mode of 2q2z_ligand_2_6.mol2(FDBF07500)
Important binding residues for 2q2z_ligand_2_6.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q2z | GLY117 | -0.49 | -0.46 | -0.95 | 0.59 | -0.36 |
| 2q2z | ARG119 | -0.89 | -4.52 | -5.41 | 4.04 | -1.37 |
| 2q2z | TRP127 | -1.08 | -0.52 | -1.6 | 0.91 | -0.68 |
| 2q2z | ALA133 | -0.51 | -0.02 | -0.53 | -0.28 | -0.81 |
| 2q2z | ILE136 | -0.20 | 0.10 | -0.1 | -0.22 | -0.33 |
| 2q2z | PRO137 | -1.35 | -0.07 | -1.42 | -0.01 | -1.43 |
| 2q2z | TYR211 | -1.93 | -2.81 | -4.74 | 3.67 | -1.07 |
| 2q2z | LEU214 | -1.76 | -0.29 | -2.05 | 0.25 | -1.80 |
| 2q2z | ALA218 | -0.34 | -0.05 | -0.39 | 0.02 | -0.37 |
