Binding information for 4kpz_ligand.mol2(FDBF00982)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kpz_ligand.mol2 | 4kpz | 0.364865 | -7.87 | c1cc(cc(c1)N(=O)=O)N1CCC(=O)NC1=O | 18 |
Structure and binding mode of 4kpz_ligand.mol2(FDBF00982)
Important binding residues for 4kpz_ligand.mol2(FDBF00982)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kpz | LEU11 | -3.22 | -0.67 | -3.89 | 0.78 | -3.11 |
| 4kpz | ALA12 | -1.42 | -0.69 | -2.11 | 0.71 | -1.41 |
| 4kpz | ALA13 | -1.40 | -1.27 | -2.67 | 1.08 | -1.59 |
| 4kpz | LYS25 | -0.90 | -0.43 | -1.33 | 0.53 | -0.79 |
| 4kpz | VAL26 | -0.49 | -0.24 | -0.73 | 0.26 | -0.46 |
| 4kpz | GLN76 | -0.55 | -3.98 | -4.53 | 1.89 | -2.64 |
| 4kpz | GLN79 | -2.43 | -3.14 | -5.57 | 3.15 | -2.42 |
| 4kpz | GLY81 | -1.06 | 0.12 | -0.94 | -0.11 | -1.04 |
| 4kpz | THR82 | -1.33 | 0.76 | -0.57 | -0.83 | -1.40 |
| 4kpz | ALA85 | -0.73 | 0.26 | -0.47 | 0.02 | -0.45 |
| 4kpz | TYR103 | -0.74 | 0.09 | -0.65 | 0.10 | -0.55 |
| 4kpz | GLY104 | -0.52 | -0.55 | -1.07 | 0.29 | -0.78 |
