Binding information for 2q2z_ligand_3_15.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q2z_ligand_3_15.mol2 | 2q2z | 0.512605 | -7.67 | C(=O)(C)C1=NNC[C@]1(c1ccccc1)C | 15 |
Structure and binding mode of 2q2z_ligand_3_15.mol2(FDBF07500)
Important binding residues for 2q2z_ligand_3_15.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q2z | ARG119 | -1.11 | -4.53 | -5.64 | 4.08 | -1.55 |
| 2q2z | TRP127 | -1.09 | -0.51 | -1.6 | 0.91 | -0.69 |
| 2q2z | ALA133 | -0.52 | -0.03 | -0.55 | -0.27 | -0.82 |
| 2q2z | ILE136 | -0.21 | 0.09 | -0.12 | -0.21 | -0.33 |
| 2q2z | PRO137 | -1.38 | -0.08 | -1.46 | 0.00 | -1.45 |
| 2q2z | TYR211 | -1.96 | -2.81 | -4.77 | 3.68 | -1.10 |
| 2q2z | LEU214 | -1.79 | -0.31 | -2.1 | 0.28 | -1.81 |
| 2q2z | ALA218 | -0.35 | -0.05 | -0.4 | 0.03 | -0.38 |
