Binding information for 3bi0_ligand_2_17.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bi0_ligand_2_17.mol2 | 3bi0 | 1 | -6.27 | CC(C)C(=O)O | 6 |
Structure and binding mode of 3bi0_ligand_2_17.mol2(FDBF00047)
Important binding residues for 3bi0_ligand_2_17.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bi0 | PHE209 | -0.60 | -24.24 | -24.84 | 24.06 | -0.78 |
| 3bi0 | ARG210 | 0.92 | -51.05 | -50.13 | 40.96 | -9.17 |
| 3bi0 | GLY256 | -0.13 | -2.96 | -3.09 | 2.54 | -0.55 |
| 3bi0 | ASP387 | -0.12 | 8.88 | 8.76 | -10.38 | -1.61 |
| 3bi0 | GLU425 | -0.91 | 33.22 | 32.31 | -33.44 | -1.13 |
| 3bi0 | LEU428 | -0.39 | -0.94 | -1.33 | 0.91 | -0.42 |
| 3bi0 | ASP453 | -0.08 | 5.18 | 5.1 | -5.62 | -0.51 |
| 3bi0 | ASN519 | -0.32 | -1.79 | -2.11 | 1.65 | -0.46 |
| 3bi0 | HIS553 | -0.43 | 14.30 | 13.87 | -14.62 | -0.75 |
| 3bi0 | TYR700 | 1.73 | 3.36 | 5.09 | -6.96 | -1.87 |
