Binding information for 2b8v_ligand_3_36.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2b8v_ligand_3_36.mol2 | 2b8v | 1 | -5.93 | N(C=O)C[C@H](O)C | 7 |
Structure and binding mode of 2b8v_ligand_3_36.mol2(FDBF00044)
Important binding residues for 2b8v_ligand_3_36.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2b8v | GLY34 | -0.76 | 1.56 | 0.8 | -1.57 | -0.76 |
| 2b8v | SER35 | -0.45 | 0.39 | -0.06 | -0.30 | -0.37 |
| 2b8v | TYR71 | -1.23 | -2.06 | -3.29 | 1.49 | -1.79 |
| 2b8v | THR72 | -0.75 | -2.20 | -2.95 | 2.01 | -0.95 |
| 2b8v | GLN73 | -0.82 | -1.48 | -2.3 | 1.02 | -1.29 |
| 2b8v | GLY230 | -0.72 | -2.16 | -2.88 | 1.51 | -1.37 |
| 2b8v | THR231 | -0.96 | -0.11 | -1.07 | 0.54 | -0.53 |
