Binding information for 1is0_ligand_4_488.mol2(FDBF01103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1is0_ligand_4_488.mol2 | 1is0 | 0.712121 | -6.11 | c1(ccccc1)[C@@H]1[C@@H](C(=O)NCC)C1 | 14 |
Structure and binding mode of 1is0_ligand_4_488.mol2(FDBF01103)
Important binding residues for 1is0_ligand_4_488.mol2(FDBF01103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1is0 | CYS185 | -0.32 | -0.05 | -0.37 | -0.05 | -0.42 |
| 1is0 | HIS201 | -1.31 | -2.90 | -4.21 | 2.89 | -1.32 |
| 1is0 | TYR202 | -1.39 | -0.42 | -1.81 | 1.04 | -0.77 |
| 1is0 | LYS203 | -1.81 | -1.28 | -3.09 | 2.20 | -0.89 |
