Binding information for 1a8t_ligand_1_3.mol2(FDBF07463)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a8t_ligand_1_3.mol2 | 1a8t | 0.72 | -5.99 | Cn1cnc2ccc(cc2c1=O)O | 13 |
Structure and binding mode of 1a8t_ligand_1_3.mol2(FDBF07463)
Important binding residues for 1a8t_ligand_1_3.mol2(FDBF07463)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a8t | VAL35 | -0.40 | -0.10 | -0.5 | 0.02 | -0.48 |
| 1a8t | PRO36 | -1.36 | -0.08 | -1.44 | 0.06 | -1.37 |
| 1a8t | ASP168 | 0.12 | -7.64 | -7.52 | 7.09 | -0.44 |
| 1a8t | THR171 | -1.02 | -0.38 | -1.4 | 0.58 | -0.82 |
| 1a8t | HIS206 | -0.90 | -0.38 | -1.28 | 0.31 | -0.97 |
| 1a8t | GLY207 | -0.15 | 0.14 | -0.01 | -0.67 | -0.68 |
| 1a8t | ASN208 | -0.52 | -0.29 | -0.81 | 0.31 | -0.50 |
