Binding information for 4ekg_ligand_2_8.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ekg_ligand_2_8.mol2 | 4ekg | 1 | -6.98 | N(C(=O)NC)c1ccccc1 | 11 |
Structure and binding mode of 4ekg_ligand_2_8.mol2(FDBF06333)
Important binding residues for 4ekg_ligand_2_8.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ekg | VAL144 | -0.42 | -0.13 | -0.55 | 0.06 | -0.49 |
| 4ekg | VAL169 | -1.50 | 0.27 | -1.23 | -0.40 | -1.63 |
| 4ekg | PHE239 | -1.04 | -0.04 | -1.08 | 0.54 | -0.54 |
| 4ekg | VAL240 | -0.84 | -0.09 | -0.93 | -0.01 | -0.94 |
| 4ekg | ASN241 | -2.05 | -3.69 | -5.74 | 2.57 | -3.17 |
| 4ekg | VAL267 | -0.23 | -0.26 | -0.49 | 0.13 | -0.36 |
