Binding information for 5ahu_ligand_3_110.mol2(FDBF01746)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ahu_ligand_3_110.mol2 | 5ahu | 0.594595 | -5.93 | C(N1C=CN(C1)C)C | 8 |
Structure and binding mode of 5ahu_ligand_3_110.mol2(FDBF01746)
Important binding residues for 5ahu_ligand_3_110.mol2(FDBF01746)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ahu | ARG50 | -0.08 | -0.51 | -0.59 | 0.18 | -0.40 |
| 5ahu | TYR99 | -0.69 | -0.34 | -1.03 | 0.40 | -0.63 |
| 5ahu | LEU100 | -0.77 | -0.12 | -0.89 | 0.18 | -0.71 |
| 5ahu | ASP103 | -1.35 | -0.71 | -2.06 | 0.22 | -1.85 |
| 5ahu | ASP107 | -0.15 | -0.19 | -0.34 | -0.36 | -0.70 |
| 5ahu | THR168 | -0.38 | -0.05 | -0.43 | -0.00 | -0.43 |
| 5ahu | LYS212 | -1.36 | -2.66 | -4.02 | 2.76 | -1.26 |
| 5ahu | TYR216 | -0.95 | -1.40 | -2.35 | 1.95 | -0.40 |
