Binding information for 4ejn_ligand_2_7.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ejn_ligand_2_7.mol2 | 4ejn | 0.492857 | -8.55 | c1(ccccc1)[n+]1c2c(ccc(c3ccccc3)n2)[nH]c1 | 21 |
Structure and binding mode of 4ejn_ligand_2_7.mol2(FDBF02966)
Important binding residues for 4ejn_ligand_2_7.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ejn | ASN53 | -1.15 | -0.90 | -2.05 | 1.32 | -0.73 |
| 4ejn | ASN54 | -0.83 | 0.34 | -0.49 | 0.14 | -0.35 |
| 4ejn | GLN79 | -2.37 | -0.98 | -3.35 | 1.01 | -2.33 |
| 4ejn | TRP80 | -3.55 | 0.79 | -2.76 | -0.18 | -2.94 |
| 4ejn | LYS179 | -0.05 | 0.21 | 0.16 | -0.47 | -0.32 |
| 4ejn | LEU210 | -0.33 | -0.02 | -0.35 | -0.00 | -0.35 |
| 4ejn | LEU264 | -1.33 | 0.83 | -0.5 | -0.82 | -1.32 |
| 4ejn | VAL270 | -1.54 | -0.07 | -1.61 | -0.24 | -1.85 |
| 4ejn | VAL271 | -0.57 | -0.38 | -0.95 | 0.41 | -0.54 |
| 4ejn | TYR272 | -1.83 | -0.76 | -2.59 | 1.34 | -1.25 |
