Binding information for 4yrr_ligand.mol2(FDBF01637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yrr_ligand.mol2 | 4yrr | 0.672727 | -6.95 | O=C(C)Nc1cc2c(nc1)cccc2 | 15 |
Structure and binding mode of 4yrr_ligand.mol2(FDBF01637)
Important binding residues for 4yrr_ligand.mol2(FDBF01637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yrr | CYS154 | -0.73 | 0.05 | -0.68 | 0.19 | -0.50 |
| 4yrr | ARG156 | -3.36 | -3.58 | -6.94 | 4.22 | -2.72 |
| 4yrr | ARG166 | -0.62 | -0.58 | -1.2 | 0.79 | -0.42 |
| 4yrr | GLU167 | -0.87 | 1.23 | 0.36 | -1.15 | -0.79 |
| 4yrr | HIS168 | -3.04 | -0.11 | -3.15 | 1.84 | -1.31 |
| 4yrr | VAL366 | -0.35 | 0.27 | -0.08 | -0.32 | -0.39 |
