Binding information for 4kiq_ligand_1_4.mol2(FDBF01420)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kiq_ligand_1_4.mol2 | 4kiq | 1 | -7.48 | NC(=O)c1ccc(cc1)C | 10 |
Structure and binding mode of 4kiq_ligand_1_4.mol2(FDBF01420)
Important binding residues for 4kiq_ligand_1_4.mol2(FDBF01420)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kiq | VAL38 | -0.41 | 0.12 | -0.29 | -0.13 | -0.43 |
| 4kiq | ALA51 | -0.62 | -0.11 | -0.73 | 0.26 | -0.47 |
| 4kiq | LYS53 | -1.92 | 1.66 | -0.26 | -1.26 | -1.52 |
| 4kiq | GLU71 | -0.14 | -7.80 | -7.94 | 7.16 | -0.77 |
| 4kiq | LEU75 | -0.69 | 0.33 | -0.36 | -0.26 | -0.63 |
| 4kiq | ILE84 | -0.74 | -0.39 | -1.13 | 0.23 | -0.90 |
| 4kiq | LEU104 | -0.68 | -0.18 | -0.86 | 0.23 | -0.63 |
| 4kiq | VAL105 | -0.38 | 0.05 | -0.33 | -0.15 | -0.48 |
| 4kiq | THR106 | -1.39 | -0.77 | -2.16 | 1.52 | -0.64 |
| 4kiq | LEU167 | -1.10 | -1.92 | -3.02 | 0.62 | -2.40 |
