Binding information for 1k1i_ligand_2_5.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1k1i_ligand_2_5.mol2 | 1k1i | 0.888889 | -6.12 | C(C(=O)N1CCCC[C@@H]1C(=O)O)C | 13 |
Structure and binding mode of 1k1i_ligand_2_5.mol2(FDBF00189)
Important binding residues for 1k1i_ligand_2_5.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1k1i | HIS57 | -1.74 | -20.99 | -22.73 | 21.34 | -1.39 |
| 1k1i | GLN192 | -1.68 | 1.30 | -0.38 | -1.18 | -1.55 |
| 1k1i | TRP215 | -0.92 | -3.89 | -4.81 | 2.22 | -2.59 |
| 1k1i | GLY216 | -0.76 | 0.86 | 0.1 | -1.11 | -1.01 |
