Binding information for 4cik_ligand_1_0.mol2(FDBF07437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cik_ligand_1_0.mol2 | 4cik | 0.95 | -6.42 | C[C@@H]1[NH2+]CCCC1 | 7 |
Structure and binding mode of 4cik_ligand_1_0.mol2(FDBF07437)
Important binding residues for 4cik_ligand_1_0.mol2(FDBF07437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cik | ASP55 | -0.59 | -48.11 | -48.7 | 47.45 | -1.25 |
| 4cik | ASP57 | 1.36 | -43.17 | -41.81 | 39.58 | -2.22 |
| 4cik | TRP62 | -1.79 | -0.18 | -1.97 | -0.23 | -2.20 |
| 4cik | TYR72 | -1.55 | -0.49 | -2.04 | 0.82 | -1.22 |
| 4cik | TYR74 | -0.63 | -13.54 | -14.17 | 13.84 | -0.33 |
