Binding information for 2be2_ligand_3_19.mol2(FDBF01929)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2be2_ligand_3_19.mol2 | 2be2 | 1 | -6.08 | CSCc1occc1 | 8 |
Structure and binding mode of 2be2_ligand_3_19.mol2(FDBF01929)
Important binding residues for 2be2_ligand_3_19.mol2(FDBF01929)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2be2 | VAL106 | -1.48 | -0.04 | -1.52 | -0.22 | -1.74 |
| 2be2 | PRO225 | -0.36 | -0.19 | -0.55 | 0.24 | -0.31 |
| 2be2 | LEU234 | -1.57 | 0.25 | -1.32 | -0.15 | -1.47 |
| 2be2 | HIS235 | -1.07 | -0.84 | -1.91 | 0.86 | -1.05 |
| 2be2 | PRO236 | -0.55 | -0.13 | -0.68 | 0.31 | -0.37 |
| 2be2 | TYR318 | -0.75 | -0.11 | -0.86 | 0.29 | -0.57 |
