Binding information for 3n4c_ligand_2_7.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n4c_ligand_2_7.mol2 | 3n4c | 0.485507 | -6.60 | c12c([n+](c[nH]1)C)cc(nc2)c1ccc(cc1)O | 17 |
Structure and binding mode of 3n4c_ligand_2_7.mol2(FDBF02966)
Important binding residues for 3n4c_ligand_2_7.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n4c | GLY23 | -0.67 | -0.28 | -0.95 | 0.10 | -0.85 |
| 3n4c | TRP26 | -0.74 | -0.50 | -1.24 | 0.69 | -0.55 |
| 3n4c | ASN67 | -1.42 | 0.07 | -1.35 | 0.84 | -0.52 |
| 3n4c | GLY68 | -1.44 | -1.06 | -2.5 | 0.91 | -1.59 |
| 3n4c | PHE70 | -0.71 | 0.31 | -0.4 | -0.18 | -0.57 |
| 3n4c | VAL162 | -0.81 | 0.34 | -0.47 | -0.33 | -0.79 |
| 3n4c | ASN163 | -1.87 | 0.67 | -1.2 | 0.06 | -1.14 |
| 3n4c | HIS164 | -1.17 | 0.09 | -1.08 | 0.14 | -0.93 |
| 3n4c | GLY165 | -0.36 | 0.02 | -0.34 | -0.04 | -0.38 |
