Binding information for 2jbv_ligand_1_3.mol2(FDBF00053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jbv_ligand_1_3.mol2 | 2jbv | 1 | -6.55 | C[C@H]1OC[C@@H]([C@@H]1O)O | 8 |
Structure and binding mode of 2jbv_ligand_1_3.mol2(FDBF00053)
Important binding residues for 2jbv_ligand_1_3.mol2(FDBF00053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jbv | GLY20 | -0.90 | 0.27 | -0.63 | -0.99 | -1.62 |
| 2jbv | GLY21 | -0.71 | 0.89 | 0.18 | -1.01 | -0.84 |
| 2jbv | GLY22 | -0.79 | -0.08 | -0.87 | 0.37 | -0.51 |
| 2jbv | GLU44 | 0.75 | -17.52 | -16.77 | 15.60 | -1.17 |
| 2jbv | ALA45 | -0.37 | 0.47 | 0.1 | -0.87 | -0.77 |
| 2jbv | GLY46 | -0.15 | 0.25 | 0.1 | -0.52 | -0.41 |
| 2jbv | TRP71 | -0.96 | -1.40 | -2.36 | 0.07 | -2.30 |
| 2jbv | LYS91 | -0.49 | -0.73 | -1.22 | -0.36 | -1.58 |
| 2jbv | GLY94 | -0.18 | -0.16 | -0.34 | -0.44 | -0.78 |
| 2jbv | GLY95 | -0.34 | -0.38 | -0.72 | -0.29 | -1.02 |
| 2jbv | THR269 | -1.14 | -0.87 | -2.01 | 0.37 | -1.64 |
