Binding information for 2bub_ligand_2_18.mol2(FDBF00857)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bub_ligand_2_18.mol2 | 2bub | 1 | -5.56 | O=CN1[C@@H](CCC1)CNC=O | 11 |
Structure and binding mode of 2bub_ligand_2_18.mol2(FDBF00857)
Important binding residues for 2bub_ligand_2_18.mol2(FDBF00857)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bub | ARG125 | -0.47 | -3.47 | -3.94 | 3.42 | -0.52 |
| 2bub | PHE357 | -1.67 | -0.36 | -2.03 | 0.80 | -1.23 |
| 2bub | TYR666 | -0.55 | -0.05 | -0.6 | 0.11 | -0.49 |
