Binding information for 4kx8_ligand_2_1.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kx8_ligand_2_1.mol2 | 4kx8 | 1 | -6.28 | C(C)(C)CC[NH3+] | 6 |
Structure and binding mode of 4kx8_ligand_2_1.mol2(FDBF00030)
Important binding residues for 4kx8_ligand_2_1.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kx8 | GLU223 | 2.86 | -55.03 | -52.17 | 49.34 | -2.83 |
| 4kx8 | MET359 | -1.14 | -0.91 | -2.05 | 0.50 | -1.54 |
| 4kx8 | GLU360 | 0.11 | -51.01 | -50.9 | 45.11 | -5.79 |
| 4kx8 | GLU394 | -0.18 | -46.47 | -46.65 | 46.10 | -0.55 |
| 4kx8 | HIS397 | -0.17 | -16.88 | -17.05 | 16.73 | -0.32 |
| 4kx8 | GLU416 | -0.49 | -61.38 | -61.87 | 56.70 | -5.17 |
| 4kx8 | PHE474 | -1.08 | 0.70 | -0.38 | -0.58 | -0.96 |
| 4kx8 | TYR479 | -0.50 | -13.56 | -14.06 | 13.68 | -0.38 |
