Binding information for 2b8l_ligand_3_45.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2b8l_ligand_3_45.mol2 | 2b8l | 1 | -5.97 | C[C@@H](O)CNC=O | 7 |
Structure and binding mode of 2b8l_ligand_3_45.mol2(FDBF00044)
Important binding residues for 2b8l_ligand_3_45.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2b8l | GLY34 | -0.78 | 1.46 | 0.68 | -1.64 | -0.97 |
| 2b8l | SER35 | -0.46 | 0.38 | -0.08 | -0.30 | -0.39 |
| 2b8l | TYR71 | -1.35 | -1.99 | -3.34 | 1.52 | -1.83 |
| 2b8l | THR72 | -0.81 | -2.44 | -3.25 | 2.12 | -1.14 |
| 2b8l | GLN73 | -0.83 | -1.65 | -2.48 | 1.08 | -1.40 |
| 2b8l | GLY230 | -0.73 | -1.96 | -2.69 | 1.35 | -1.34 |
| 2b8l | THR231 | -1.11 | -0.15 | -1.26 | 0.54 | -0.72 |
