Binding information for 1ksn_ligand_2_12.mol2(FDBF00104)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ksn_ligand_2_12.mol2 | 1ksn | 1 | -5.74 | C(C)[C@@H](C)C(=O)OC | 8 |
Structure and binding mode of 1ksn_ligand_2_12.mol2(FDBF00104)
Important binding residues for 1ksn_ligand_2_12.mol2(FDBF00104)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ksn | HIS145 | -0.08 | -0.27 | -0.35 | -0.56 | -0.91 |
| 1ksn | CYS191 | -0.82 | -0.67 | -1.49 | 0.15 | -1.35 |
| 1ksn | GLY216 | -0.65 | -0.39 | -1.04 | 0.18 | -0.87 |
| 1ksn | GLU217 | -0.36 | -0.94 | -1.3 | -2.42 | -3.71 |
| 1ksn | CYS220 | -0.91 | 0.29 | -0.62 | -0.83 | -1.45 |
