Binding information for 2nnk_ligand_1_0.mol2(FDBF02775)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2nnk_ligand_1_0.mol2 | 2nnk | 1 | -6.53 | n1c(ccc2ccccc12)C(=O)N | 13 |
Structure and binding mode of 2nnk_ligand_1_0.mol2(FDBF02775)
Important binding residues for 2nnk_ligand_1_0.mol2(FDBF02775)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2nnk | ALA28 | -0.50 | -1.53 | -2.03 | 0.71 | -1.31 |
| 2nnk | ASP29 | -1.27 | 0.83 | -0.44 | -0.72 | -1.16 |
| 2nnk | GLY49 | -0.76 | -0.26 | -1.02 | 0.38 | -0.64 |
| 2nnk | ARG108 | -1.13 | 0.91 | -0.22 | -0.11 | -0.33 |
| 2nnk | PRO181 | -0.97 | -0.25 | -1.22 | 0.11 | -1.11 |
| 2nnk | VAL182 | -0.76 | 0.02 | -0.74 | -0.04 | -0.77 |
