Binding information for 1is0_ligand_4_4.mol2(FDBF01102)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1is0_ligand_4_4.mol2 | 1is0 | 0.746269 | -5.98 | c1(ccccc1)[C@@H]1[C@@H](C(=O)NC)[C@@H]1C(=O)NC | 17 |
Structure and binding mode of 1is0_ligand_4_4.mol2(FDBF01102)
Important binding residues for 1is0_ligand_4_4.mol2(FDBF01102)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1is0 | ARG155 | -1.05 | -11.48 | -12.53 | 9.25 | -3.28 |
| 1is0 | CYS185 | -0.33 | -0.15 | -0.48 | -0.00 | -0.48 |
| 1is0 | HIS201 | -1.41 | -3.91 | -5.32 | 3.46 | -1.86 |
| 1is0 | TYR202 | -1.15 | -0.23 | -1.38 | 0.57 | -0.81 |
| 1is0 | LYS203 | -1.82 | -1.06 | -2.88 | 2.03 | -0.85 |
