Binding information for 4qrc_ligand_1_6.mol2(FDBF01420)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qrc_ligand_1_6.mol2 | 4qrc | 1 | -7.51 | C(=O)(N)c1ccc(cc1)C | 10 |
Structure and binding mode of 4qrc_ligand_1_6.mol2(FDBF01420)
Important binding residues for 4qrc_ligand_1_6.mol2(FDBF01420)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qrc | ALA501 | -0.60 | 0.13 | -0.47 | 0.16 | -0.31 |
| 4qrc | VAL502 | -0.62 | 0.18 | -0.44 | 0.09 | -0.35 |
| 4qrc | LYS503 | -0.01 | 1.73 | 1.72 | -2.31 | -0.59 |
| 4qrc | MET524 | -1.07 | -0.96 | -2.03 | 1.02 | -1.00 |
| 4qrc | ILE534 | -0.92 | -0.08 | -1 | -0.05 | -1.06 |
| 4qrc | VAL548 | -0.61 | -0.25 | -0.86 | 0.15 | -0.71 |
| 4qrc | VAL550 | -0.41 | -0.32 | -0.73 | 0.07 | -0.66 |
| 4qrc | ALA629 | -0.69 | -2.23 | -2.92 | 0.52 | -2.40 |
| 4qrc | PHE631 | -0.89 | 0.62 | -0.27 | -0.22 | -0.48 |
