Binding information for 2q2z_ligand_2_2.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q2z_ligand_2_2.mol2 | 2q2z | 0.418803 | -7.45 | N1(NC[C@H](C1)C)c1cc(ccc1F)C | 14 |
Structure and binding mode of 2q2z_ligand_2_2.mol2(FDBF05055)
Important binding residues for 2q2z_ligand_2_2.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q2z | ARG119 | -0.58 | 0.92 | 0.34 | -0.77 | -0.43 |
| 2q2z | ILE136 | -0.00 | -0.21 | -0.21 | -0.12 | -0.33 |
| 2q2z | PRO137 | -0.77 | -0.09 | -0.86 | 0.22 | -0.64 |
| 2q2z | LEU160 | -0.51 | -0.15 | -0.66 | 0.26 | -0.40 |
| 2q2z | ILE213 | -0.17 | -0.28 | -0.45 | 0.08 | -0.37 |
| 2q2z | LEU214 | -2.69 | -1.65 | -4.34 | 0.69 | -3.65 |
| 2q2z | ALA218 | -0.70 | 0.01 | -0.69 | -0.22 | -0.91 |
| 2q2z | ARG221 | -1.34 | -0.03 | -1.37 | -0.19 | -1.57 |
| 2q2z | PHE239 | -0.74 | 0.30 | -0.44 | 0.13 | -0.32 |
