Binding information for 2pe1_ligand_frag_2.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pe1_ligand_frag_2.mol2 | 2pe1 | 0.817073 | -7.06 | C1c2ccccc2NC1=O | 10 |
Structure and binding mode of 2pe1_ligand_frag_2.mol2(FDBF00561)
Important binding residues for 2pe1_ligand_frag_2.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pe1 | LEU88 | -0.95 | -0.12 | -1.07 | 0.24 | -0.84 |
| 2pe1 | VAL96 | -1.18 | -0.13 | -1.31 | -0.13 | -1.44 |
| 2pe1 | ALA109 | -0.87 | -0.18 | -1.05 | 0.21 | -0.85 |
| 2pe1 | LEU159 | -0.79 | 0.38 | -0.41 | -0.32 | -0.74 |
| 2pe1 | SER160 | -0.41 | -2.87 | -3.28 | 1.55 | -1.73 |
| 2pe1 | TYR161 | -0.82 | -2.19 | -3.01 | 1.41 | -1.61 |
| 2pe1 | ALA162 | -0.72 | -0.90 | -1.62 | 0.34 | -1.28 |
| 2pe1 | LEU212 | -1.53 | -0.29 | -1.82 | 0.57 | -1.25 |
| 2pe1 | THR222 | -0.78 | 0.05 | -0.73 | 0.29 | -0.44 |
