Binding information for 1ajq_ligand_frag_0.mol2(FDBF00656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ajq_ligand_frag_0.mol2 | 1ajq | 0.464286 | -6.00 | s1cccc1 | 5 |
Structure and binding mode of 1ajq_ligand_frag_0.mol2(FDBF00656)
Important binding residues for 1ajq_ligand_frag_0.mol2(FDBF00656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ajq | PHE146 | -0.99 | -0.06 | -1.05 | 0.32 | -0.73 |
| 1ajq | PRO22 | -0.49 | 0.22 | -0.27 | -0.16 | -0.43 |
| 1ajq | PHE24 | -0.95 | -0.15 | -1.1 | 0.49 | -0.62 |
| 1ajq | SER67 | -0.71 | -0.30 | -1.01 | 0.44 | -0.57 |
| 1ajq | THR68 | -0.94 | -0.76 | -1.7 | 0.41 | -1.29 |
| 1ajq | ALA69 | -0.89 | -0.03 | -0.92 | 0.20 | -0.71 |
| 1ajq | ILE177 | -0.59 | -0.06 | -0.65 | 0.00 | -0.65 |
