Binding information for 4ekg_ligand_4_56.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ekg_ligand_4_56.mol2 | 4ekg | 0.43956 | -7.33 | N(C(=O)NCCC)c1ccccc1 | 13 |
Structure and binding mode of 4ekg_ligand_4_56.mol2(FDBF04262)
Important binding residues for 4ekg_ligand_4_56.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ekg | VAL144 | -0.42 | -0.13 | -0.55 | 0.06 | -0.49 |
| 4ekg | SER164 | -0.87 | 0.27 | -0.6 | 0.20 | -0.40 |
| 4ekg | GLY165 | -0.57 | -0.17 | -0.74 | 0.32 | -0.42 |
| 4ekg | GLN168 | -0.52 | -0.62 | -1.14 | 0.83 | -0.31 |
| 4ekg | VAL169 | -1.54 | 0.28 | -1.26 | -0.42 | -1.68 |
| 4ekg | PHE239 | -1.05 | -0.05 | -1.1 | 0.54 | -0.55 |
| 4ekg | VAL240 | -0.86 | -0.09 | -0.95 | -0.04 | -0.98 |
| 4ekg | ASN241 | -2.34 | -3.61 | -5.95 | 2.59 | -3.35 |
| 4ekg | VAL267 | -0.23 | -0.26 | -0.49 | 0.13 | -0.36 |
