Binding information for 5e1m_ligand_2_18.mol2(FDBF00029)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5e1m_ligand_2_18.mol2 | 5e1m | 1 | -6.43 | C(=O)N1[C@@H](CCC1)C(=O)NC | 11 |
Structure and binding mode of 5e1m_ligand_2_18.mol2(FDBF00029)
Important binding residues for 5e1m_ligand_2_18.mol2(FDBF00029)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5e1m | LEU31 | -1.36 | 0.81 | -0.55 | 0.05 | -0.49 |
| 5e1m | GLY32 | -0.49 | 0.30 | -0.19 | -0.19 | -0.37 |
| 5e1m | TYR34 | -1.54 | -0.79 | -2.33 | 0.90 | -1.44 |
| 5e1m | TRP136 | -2.66 | -0.72 | -3.38 | 1.05 | -2.33 |
| 5e1m | ASN168 | -0.63 | -5.38 | -6.01 | 3.61 | -2.40 |
| 5e1m | ILE214 | -1.39 | 0.63 | -0.76 | -0.41 | -1.16 |
