Binding information for 1r1i_ligand_3_116.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1r1i_ligand_3_116.mol2 | 1r1i | 1 | -7.24 | C(=O)(N)CCc1ccccc1 | 11 |
Structure and binding mode of 1r1i_ligand_3_116.mol2(FDBF00227)
Important binding residues for 1r1i_ligand_3_116.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1r1i | ALA543 | -0.90 | -0.50 | -1.4 | 0.90 | -0.51 |
| 1r1i | GLU646 | -0.30 | 1.21 | 0.91 | -3.49 | -2.58 |
| 1r1i | TRP693 | -0.85 | -0.02 | -0.87 | 0.42 | -0.45 |
| 1r1i | ARG717 | -0.43 | -11.81 | -12.24 | 7.04 | -5.20 |
