Binding information for 2k4i_ligand_2_85.mol2(FDBF00104)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2k4i_ligand_2_85.mol2 | 2k4i | 1 | -5.63 | C(CC)C(=O)OC | 7 |
Structure and binding mode of 2k4i_ligand_2_85.mol2(FDBF00104)
Important binding residues for 2k4i_ligand_2_85.mol2(FDBF00104)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2k4i | LEU21 | -0.50 | -0.28 | -0.78 | 0.16 | -0.62 |
| 2k4i | HIS33 | -1.26 | -0.11 | -1.37 | 1.00 | -0.37 |
| 2k4i | TRP36 | -1.14 | -0.19 | -1.33 | 0.34 | -0.98 |
| 2k4i | ASN80 | -0.30 | -0.12 | -0.42 | -0.04 | -0.46 |
