Binding information for 3n4c_ligand_2_13.mol2(FDBF02971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n4c_ligand_2_13.mol2 | 3n4c | 0.467532 | -6.72 | c12c([n+](c[nH]1)C)cc(nc2C=N)c1ccccc1 | 18 |
Structure and binding mode of 3n4c_ligand_2_13.mol2(FDBF02971)
Important binding residues for 3n4c_ligand_2_13.mol2(FDBF02971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n4c | GLN19 | -0.35 | -3.25 | -3.6 | 2.74 | -0.87 |
| 3n4c | GLY23 | -0.84 | -1.73 | -2.57 | 0.36 | -2.21 |
| 3n4c | ALA24 | -0.51 | -0.31 | -0.82 | 0.48 | -0.34 |
| 3n4c | ASN67 | -1.46 | 0.06 | -1.4 | 0.93 | -0.46 |
| 3n4c | GLY68 | -1.54 | -1.06 | -2.6 | 1.16 | -1.45 |
| 3n4c | PHE70 | -0.55 | 0.29 | -0.26 | -0.13 | -0.39 |
| 3n4c | VAL162 | -0.62 | -0.31 | -0.93 | 0.39 | -0.54 |
| 3n4c | ASN163 | -1.89 | 0.30 | -1.59 | 0.24 | -1.35 |
| 3n4c | HIS164 | -1.44 | -0.03 | -1.47 | 0.56 | -0.91 |
| 3n4c | GLY165 | -0.41 | 0.18 | -0.23 | -0.09 | -0.32 |
