Binding information for 2xnb_ligand_2_3.mol2(FDBF06919)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xnb_ligand_2_3.mol2 | 2xnb | 0.727273 | -7.65 | N(c1ncccn1)c1ccccc1 | 13 |
Structure and binding mode of 2xnb_ligand_2_3.mol2(FDBF06919)
Important binding residues for 2xnb_ligand_2_3.mol2(FDBF06919)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xnb | ILE10 | -2.03 | -0.35 | -2.38 | 0.60 | -1.78 |
| 2xnb | VAL18 | -0.42 | 0.05 | -0.37 | -0.23 | -0.61 |
| 2xnb | ALA31 | -0.87 | -0.27 | -1.14 | 0.21 | -0.93 |
| 2xnb | PHE80 | -0.64 | 0.14 | -0.5 | -0.13 | -0.63 |
| 2xnb | PHE82 | -1.95 | -1.33 | -3.28 | 0.73 | -2.54 |
| 2xnb | LEU83 | -1.33 | -4.17 | -5.5 | 1.98 | -3.53 |
| 2xnb | HIS84 | -0.69 | -0.17 | -0.86 | 0.42 | -0.44 |
| 2xnb | GLN85 | -0.94 | -0.63 | -1.57 | 0.32 | -1.25 |
| 2xnb | LEU134 | -1.62 | -0.22 | -1.84 | -0.01 | -1.85 |
