Binding information for 4jhq_ligand_2_21.mol2(FDBF00027)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jhq_ligand_2_21.mol2 | 4jhq | 1 | -5.81 | CNC(=O)C | 5 |
Structure and binding mode of 4jhq_ligand_2_21.mol2(FDBF00027)
Important binding residues for 4jhq_ligand_2_21.mol2(FDBF00027)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jhq | THR38 | -0.95 | -1.05 | -2 | 0.84 | -1.16 |
| 4jhq | ALA39 | 1.98 | -3.81 | -1.83 | 1.23 | -0.60 |
| 4jhq | THR40 | -0.72 | 0.40 | -0.32 | -0.47 | -0.79 |
| 4jhq | TRP70 | -0.89 | 1.33 | 0.44 | -1.24 | -0.81 |
| 4jhq | PHE72 | -0.49 | -0.10 | -0.59 | 0.08 | -0.51 |
| 4jhq | SER75 | -0.66 | -1.49 | -2.15 | 0.72 | -1.42 |
| 4jhq | LEU99 | -1.00 | 0.06 | -0.94 | -0.08 | -1.02 |
