Binding information for 1ela_ligand_3_80.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_3_80.mol2 | 1ela | 0.985507 | -7.15 | C(=O)(N1[C@@H](CCC1)C(=O)Nc1ccccc1)C | 17 |
Structure and binding mode of 1ela_ligand_3_80.mol2(FDBF04391)
Important binding residues for 1ela_ligand_3_80.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ela | VAL103 | -0.79 | -0.12 | -0.91 | -0.08 | -0.98 |
| 1ela | PHE223 | -2.07 | -1.52 | -3.59 | 0.64 | -2.95 |
| 1ela | VAL224 | 0.02 | -4.37 | -4.35 | 1.84 | -2.51 |
| 1ela | SER225 | -1.00 | -0.69 | -1.69 | 1.21 | -0.49 |
| 1ela | ARG226 | -1.84 | -2.60 | -4.44 | 2.83 | -1.61 |
