Binding information for 4ejn_ligand_3_19.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ejn_ligand_3_19.mol2 | 4ejn | 0.5 | -8.78 | Cc1ccc(cc1)[n+]1c2c(ccc(c3ccccc3)n2)[nH]c1 | 22 |
Structure and binding mode of 4ejn_ligand_3_19.mol2(FDBF02966)
Important binding residues for 4ejn_ligand_3_19.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ejn | ASN53 | -1.15 | -0.91 | -2.06 | 1.33 | -0.74 |
| 4ejn | ASN54 | -0.85 | 0.34 | -0.51 | 0.15 | -0.37 |
| 4ejn | GLN79 | -2.39 | -0.98 | -3.37 | 1.03 | -2.33 |
| 4ejn | TRP80 | -3.57 | 0.80 | -2.77 | -0.18 | -2.95 |
| 4ejn | LYS179 | -0.06 | 0.22 | 0.16 | -0.51 | -0.35 |
| 4ejn | LEU210 | -0.33 | -0.03 | -0.36 | 0.00 | -0.36 |
| 4ejn | LEU264 | -1.34 | 0.86 | -0.48 | -0.84 | -1.32 |
| 4ejn | VAL270 | -1.55 | -0.08 | -1.63 | -0.26 | -1.89 |
| 4ejn | VAL271 | -0.60 | -0.36 | -0.96 | 0.40 | -0.56 |
| 4ejn | TYR272 | -2.13 | -0.74 | -2.87 | 1.93 | -0.94 |
