Binding information for 5ahu_ligand_2_35.mol2(FDBF01746)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ahu_ligand_2_35.mol2 | 5ahu | 0.758621 | -5.69 | CN1C=CN(C1)C | 7 |
Structure and binding mode of 5ahu_ligand_2_35.mol2(FDBF01746)
Important binding residues for 5ahu_ligand_2_35.mol2(FDBF01746)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ahu | ARG50 | -0.07 | -0.50 | -0.57 | 0.21 | -0.37 |
| 5ahu | TYR99 | -0.69 | -0.34 | -1.03 | 0.39 | -0.64 |
| 5ahu | LEU100 | -0.73 | -0.12 | -0.85 | 0.17 | -0.67 |
| 5ahu | ASP103 | -1.23 | -0.83 | -2.06 | 0.58 | -1.48 |
| 5ahu | ASP107 | -0.10 | -0.33 | -0.43 | 0.07 | -0.36 |
| 5ahu | THR168 | -0.38 | -0.06 | -0.44 | 0.01 | -0.42 |
| 5ahu | LYS212 | -1.31 | -2.50 | -3.81 | 2.56 | -1.24 |
| 5ahu | TYR216 | -0.93 | -1.39 | -2.32 | 1.92 | -0.40 |
