Binding information for 1ela_ligand_2_6.mol2(FDBF00844)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_2_6.mol2 | 1ela | 0.8 | -6.00 | CNC(=O)C(F)(F)F | 8 |
Structure and binding mode of 1ela_ligand_2_6.mol2(FDBF00844)
Important binding residues for 1ela_ligand_2_6.mol2(FDBF00844)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ela | CYS199 | -0.61 | 0.07 | -0.54 | 0.23 | -0.31 |
| 1ela | GLN200 | -0.73 | -2.31 | -3.04 | 1.66 | -1.38 |
| 1ela | ASP202 | -0.43 | 1.31 | 0.88 | -1.24 | -0.35 |
| 1ela | SER222 | -0.73 | -3.00 | -3.73 | 2.45 | -1.28 |
| 1ela | VAL224 | -0.94 | -0.38 | -1.32 | 0.44 | -0.89 |
