Binding information for 2q2z_ligand_3_9.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q2z_ligand_3_9.mol2 | 2q2z | 0.457627 | -7.44 | N1(NC[C@H](C1)CC)c1cc(ccc1F)C | 15 |
Structure and binding mode of 2q2z_ligand_3_9.mol2(FDBF05055)
Important binding residues for 2q2z_ligand_3_9.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q2z | ARG119 | -0.64 | 1.03 | 0.39 | -0.86 | -0.47 |
| 2q2z | ILE136 | -0.01 | -0.21 | -0.22 | -0.13 | -0.35 |
| 2q2z | PRO137 | -0.79 | -0.07 | -0.86 | 0.20 | -0.66 |
| 2q2z | LEU160 | -0.51 | -0.05 | -0.56 | 0.17 | -0.40 |
| 2q2z | ILE213 | -0.17 | -0.25 | -0.42 | 0.05 | -0.37 |
| 2q2z | LEU214 | -2.71 | -1.48 | -4.19 | 0.57 | -3.62 |
| 2q2z | ALA218 | -0.75 | -0.05 | -0.8 | -0.18 | -0.98 |
| 2q2z | ARG221 | -1.36 | -0.42 | -1.78 | 0.14 | -1.64 |
| 2q2z | PHE239 | -0.74 | 0.35 | -0.39 | 0.08 | -0.31 |
