Binding information for 3n4c_ligand_3_0.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n4c_ligand_3_0.mol2 | 3n4c | 0.45098 | -7.04 | c12c([n+](c[nH]1)C)cc(nc2)c1ccc(c(c1)C(F)(F)F)O | 21 |
Structure and binding mode of 3n4c_ligand_3_0.mol2(FDBF02966)
Important binding residues for 3n4c_ligand_3_0.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n4c | GLY23 | -0.68 | -0.32 | -1 | 0.16 | -0.84 |
| 3n4c | TRP26 | -0.93 | -0.31 | -1.24 | 0.49 | -0.75 |
| 3n4c | ASN67 | -1.43 | 0.08 | -1.35 | 0.86 | -0.49 |
| 3n4c | GLY68 | -1.46 | -0.88 | -2.34 | 0.77 | -1.56 |
| 3n4c | PHE70 | -1.04 | -0.30 | -1.34 | 0.33 | -1.01 |
| 3n4c | MET71 | -0.68 | 0.09 | -0.59 | 0.20 | -0.39 |
| 3n4c | GLY137 | -0.34 | -0.35 | -0.69 | 0.25 | -0.45 |
| 3n4c | VAL162 | -1.09 | -0.26 | -1.35 | 0.34 | -1.02 |
| 3n4c | ASN163 | -2.02 | 0.56 | -1.46 | 0.40 | -1.07 |
| 3n4c | HIS164 | -1.48 | 0.02 | -1.46 | 0.13 | -1.32 |
| 3n4c | GLY165 | -0.59 | -0.29 | -0.88 | 0.28 | -0.61 |
