Binding information for 4mqp_ligand_1_3.mol2(FDBF00132)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mqp_ligand_1_3.mol2 | 4mqp | 0.857143 | -6.72 | c1cnc(c(c1C)O)C | 9 |
Structure and binding mode of 4mqp_ligand_1_3.mol2(FDBF00132)
Important binding residues for 4mqp_ligand_1_3.mol2(FDBF00132)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mqp | VAL128 | -0.34 | 0.03 | -0.31 | -0.11 | -0.42 |
| 4mqp | TYR157 | -1.60 | -0.04 | -1.64 | 1.04 | -0.60 |
| 4mqp | HIS158 | -1.26 | -0.35 | -1.61 | 0.77 | -0.84 |
| 4mqp | GLY159 | -0.63 | 0.32 | -0.31 | -0.04 | -0.35 |
| 4mqp | ILE256 | -2.14 | -0.44 | -2.58 | -0.31 | -2.89 |
| 4mqp | ALA257 | -0.70 | 0.23 | -0.47 | 0.10 | -0.37 |
| 4mqp | THR318 | -0.32 | 0.19 | -0.13 | -0.37 | -0.50 |
