Binding information for 4kiq_ligand_1_1.mol2(FDBF00497)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kiq_ligand_1_1.mol2 | 4kiq | 0.8 | -7.14 | c1(c(cccc1)NC=O)C | 10 |
Structure and binding mode of 4kiq_ligand_1_1.mol2(FDBF00497)
Important binding residues for 4kiq_ligand_1_1.mol2(FDBF00497)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kiq | VAL38 | -0.90 | 0.00 | -0.9 | -0.13 | -1.02 |
| 4kiq | ALA51 | -0.92 | 0.09 | -0.83 | 0.21 | -0.62 |
| 4kiq | VAL52 | -0.50 | 0.02 | -0.48 | 0.02 | -0.46 |
| 4kiq | LYS53 | -1.93 | -4.68 | -6.61 | 3.52 | -3.09 |
| 4kiq | LEU75 | -0.29 | 0.03 | -0.26 | -0.04 | -0.31 |
| 4kiq | ILE84 | -0.71 | 0.08 | -0.63 | -0.13 | -0.76 |
| 4kiq | LEU104 | -0.65 | -0.17 | -0.82 | 0.21 | -0.61 |
| 4kiq | VAL105 | -0.39 | 0.22 | -0.17 | -0.32 | -0.50 |
| 4kiq | THR106 | -1.63 | -0.69 | -2.32 | 1.95 | -0.37 |
| 4kiq | LEU167 | -1.12 | -0.01 | -1.13 | -0.05 | -1.18 |
