Binding information for 4yrs_ligand.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yrs_ligand.mol2 | 4yrs | 0.704918 | -6.95 | n1c2ccccc2cc(c1)NC(=O)CC | 16 |
Structure and binding mode of 4yrs_ligand.mol2(FDBF02457)
Important binding residues for 4yrs_ligand.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yrs | CYS154 | -0.83 | 0.56 | -0.27 | -0.29 | -0.55 |
| 4yrs | TRP155 | -0.83 | -0.02 | -0.85 | 0.34 | -0.50 |
| 4yrs | ARG156 | -3.28 | -3.34 | -6.62 | 4.77 | -1.85 |
| 4yrs | ARG165 | -1.74 | -3.25 | -4.99 | 3.34 | -1.65 |
| 4yrs | ARG166 | -0.58 | -2.20 | -2.78 | 1.87 | -0.91 |
| 4yrs | GLU167 | -1.31 | 3.36 | 2.05 | -3.32 | -1.27 |
| 4yrs | HIS168 | -3.35 | 0.77 | -2.58 | 1.40 | -1.18 |
| 4yrs | VAL366 | -0.39 | 0.30 | -0.09 | -0.28 | -0.36 |
