Binding information for 1a8t_ligand_1_0.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a8t_ligand_1_0.mol2 | 1a8t | 1 | -6.92 | [nH]1nnnc1c1ccccc1 | 11 |
Structure and binding mode of 1a8t_ligand_1_0.mol2(FDBF00180)
Important binding residues for 1a8t_ligand_1_0.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a8t | TRP32 | -1.20 | 0.84 | -0.36 | -0.24 | -0.59 |
| 1a8t | VAL35 | -0.41 | -0.96 | -1.37 | 0.90 | -0.47 |
| 1a8t | HIS84 | -0.73 | -15.56 | -16.29 | 14.32 | -1.97 |
| 1a8t | ASP86 | -0.84 | 31.19 | 30.35 | -33.50 | -3.15 |
| 1a8t | CYS164 | -0.74 | 3.13 | 2.39 | -3.81 | -1.42 |
| 1a8t | LYS167 | -0.36 | -32.47 | -32.83 | 31.39 | -1.45 |
| 1a8t | GLY175 | -0.47 | -3.81 | -4.28 | 3.21 | -1.07 |
| 1a8t | ASN176 | -1.73 | -4.36 | -6.09 | 3.34 | -2.75 |
