Binding information for 4ekg_ligand_3_28.mol2(FDBF02689)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ekg_ligand_3_28.mol2 | 4ekg | 0.703704 | -7.24 | N(C(=O)NCC)c1ccccc1 | 12 |
Structure and binding mode of 4ekg_ligand_3_28.mol2(FDBF02689)
Important binding residues for 4ekg_ligand_3_28.mol2(FDBF02689)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ekg | VAL144 | -0.42 | -0.13 | -0.55 | 0.06 | -0.49 |
| 4ekg | GLY165 | -0.40 | -0.16 | -0.56 | 0.24 | -0.31 |
| 4ekg | VAL169 | -1.53 | 0.28 | -1.25 | -0.42 | -1.67 |
| 4ekg | PHE239 | -1.04 | -0.05 | -1.09 | 0.54 | -0.55 |
| 4ekg | VAL240 | -0.85 | -0.09 | -0.94 | -0.02 | -0.97 |
| 4ekg | ASN241 | -2.25 | -3.67 | -5.92 | 2.58 | -3.34 |
| 4ekg | VAL267 | -0.23 | -0.25 | -0.48 | 0.12 | -0.36 |
