Binding information for 3n4c_ligand_1_2.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n4c_ligand_1_2.mol2 | 3n4c | 0.496183 | -6.65 | c12c([n+](c[nH]1)C)cc(nc2)c1ccccc1 | 16 |
Structure and binding mode of 3n4c_ligand_1_2.mol2(FDBF02966)
Important binding residues for 3n4c_ligand_1_2.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n4c | GLY23 | -0.67 | -0.26 | -0.93 | 0.08 | -0.85 |
| 3n4c | TRP26 | -0.73 | -0.53 | -1.26 | 0.71 | -0.54 |
| 3n4c | ASN67 | -1.42 | 0.04 | -1.38 | 0.86 | -0.52 |
| 3n4c | GLY68 | -1.44 | -1.15 | -2.59 | 0.99 | -1.59 |
| 3n4c | PHE70 | -0.54 | 0.28 | -0.26 | -0.11 | -0.38 |
| 3n4c | VAL162 | -0.61 | -0.28 | -0.89 | 0.32 | -0.58 |
| 3n4c | ASN163 | -1.81 | 0.66 | -1.15 | -0.05 | -1.20 |
| 3n4c | HIS164 | -1.15 | 0.11 | -1.04 | 0.11 | -0.92 |
| 3n4c | GLY165 | -0.35 | -0.06 | -0.41 | 0.03 | -0.38 |
