Binding information for 2vkm_ligand_3_231.mol2(FDBF00143)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vkm_ligand_3_231.mol2 | 2vkm | 1 | -7.22 | C(=O)NCCc1ccccc1 | 11 |
Structure and binding mode of 2vkm_ligand_3_231.mol2(FDBF00143)
Important binding residues for 2vkm_ligand_3_231.mol2(FDBF00143)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vkm | GLY34 | -0.14 | 0.36 | 0.22 | -0.55 | -0.33 |
| 2vkm | TYR71 | -1.95 | -1.23 | -3.18 | 1.20 | -1.98 |
| 2vkm | THR72 | -0.78 | -2.07 | -2.85 | 1.31 | -1.54 |
| 2vkm | GLN73 | -1.15 | -1.93 | -3.08 | 2.19 | -0.90 |
| 2vkm | PHE108 | -1.55 | -0.73 | -2.28 | 1.35 | -0.93 |
| 2vkm | ILE118 | -0.79 | 0.09 | -0.7 | -0.18 | -0.88 |
| 2vkm | GLY230 | -1.11 | -1.28 | -2.39 | 1.52 | -0.87 |
| 2vkm | THR231 | -0.82 | -0.34 | -1.16 | 0.63 | -0.53 |
