Binding information for 1ela_ligand_1_7.mol2(FDBF00844)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_1_7.mol2 | 1ela | 1 | -5.91 | C(F)(F)(F)C(=O)N | 7 |
Structure and binding mode of 1ela_ligand_1_7.mol2(FDBF00844)
Important binding residues for 1ela_ligand_1_7.mol2(FDBF00844)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ela | GLN200 | -0.58 | -2.18 | -2.76 | 1.60 | -1.16 |
| 1ela | ASP202 | -0.43 | 1.18 | 0.75 | -1.09 | -0.34 |
| 1ela | SER222 | -0.58 | -3.11 | -3.69 | 2.37 | -1.33 |
| 1ela | VAL224 | -0.81 | -0.34 | -1.15 | 0.35 | -0.80 |
