Binding information for 1q4l_ligand_frag_1.mol2(FDBF06984)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q4l_ligand_frag_1.mol2 | 1q4l | 1 | -6.02 | C1=CC(=O)NC1=O | 7 |
Structure and binding mode of 1q4l_ligand_frag_1.mol2(FDBF06984)
Important binding residues for 1q4l_ligand_frag_1.mol2(FDBF06984)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q4l | ILE62 | -0.33 | -0.02 | -0.35 | 0.00 | -0.34 |
| 1q4l | VAL70 | -0.45 | 0.09 | -0.36 | -0.07 | -0.43 |
| 1q4l | ALA83 | -0.72 | 0.21 | -0.51 | -0.15 | -0.67 |
| 1q4l | VAL110 | -0.59 | -0.24 | -0.83 | 0.03 | -0.80 |
| 1q4l | LEU132 | -0.66 | -0.27 | -0.93 | 0.13 | -0.79 |
| 1q4l | ASP133 | -0.45 | -2.36 | -2.81 | 1.13 | -1.68 |
| 1q4l | TYR134 | -0.95 | -1.22 | -2.17 | 0.58 | -1.59 |
| 1q4l | VAL135 | -0.54 | -1.12 | -1.66 | 0.30 | -1.36 |
| 1q4l | LEU188 | -1.03 | -0.01 | -1.04 | -0.02 | -1.05 |
| 1q4l | CYS199 | -0.57 | -0.29 | -0.86 | 0.34 | -0.52 |
