Binding information for 1ela_ligand_3_5.mol2(FDBF04541)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_3_5.mol2 | 1ela | 0.894737 | -6.24 | CCNC(=O)C(F)(F)F | 9 |
Structure and binding mode of 1ela_ligand_3_5.mol2(FDBF04541)
Important binding residues for 1ela_ligand_3_5.mol2(FDBF04541)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ela | CYS199 | -0.61 | 0.08 | -0.53 | 0.21 | -0.32 |
| 1ela | GLN200 | -0.72 | -2.35 | -3.07 | 1.69 | -1.38 |
| 1ela | ASP202 | -0.44 | 1.35 | 0.91 | -1.28 | -0.37 |
| 1ela | SER222 | -0.66 | -2.90 | -3.56 | 2.73 | -0.84 |
| 1ela | VAL224 | -1.00 | -0.38 | -1.38 | 0.48 | -0.91 |
