Binding information for 1ela_ligand_2_40.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_2_40.mol2 | 1ela | 1 | -6.90 | C(=O)N1[C@@H](CCC1)C(=O)Nc1ccccc1 | 16 |
Structure and binding mode of 1ela_ligand_2_40.mol2(FDBF04391)
Important binding residues for 1ela_ligand_2_40.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ela | VAL103 | -0.76 | -0.11 | -0.87 | -0.08 | -0.95 |
| 1ela | PHE223 | -1.82 | -1.42 | -3.24 | 0.48 | -2.77 |
| 1ela | VAL224 | 0.11 | -4.40 | -4.29 | 1.85 | -2.44 |
| 1ela | SER225 | -0.99 | -0.72 | -1.71 | 1.23 | -0.49 |
| 1ela | ARG226 | -1.84 | -2.45 | -4.29 | 2.69 | -1.60 |
