Binding information for 3bhx_ligand_2_12.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bhx_ligand_2_12.mol2 | 3bhx | 1 | -6.29 | CC(C(=O)O)C | 6 |
Structure and binding mode of 3bhx_ligand_2_12.mol2(FDBF00047)
Important binding residues for 3bhx_ligand_2_12.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bhx | PHE209 | -0.62 | -24.17 | -24.79 | 23.98 | -0.81 |
| 3bhx | ARG210 | 0.69 | -50.57 | -49.88 | 40.72 | -9.17 |
| 3bhx | GLY256 | -0.12 | -2.84 | -2.96 | 2.46 | -0.51 |
| 3bhx | ASP387 | -0.12 | 9.02 | 8.9 | -10.51 | -1.61 |
| 3bhx | GLU425 | -0.90 | 33.02 | 32.12 | -32.99 | -0.87 |
| 3bhx | GLY427 | -0.19 | -1.48 | -1.67 | 1.36 | -0.31 |
| 3bhx | LEU428 | -0.41 | -0.93 | -1.34 | 0.89 | -0.45 |
| 3bhx | ASP453 | -0.07 | 5.23 | 5.16 | -5.64 | -0.49 |
| 3bhx | ASN519 | -0.31 | -1.51 | -1.82 | 1.43 | -0.39 |
| 3bhx | HIS553 | -0.20 | 12.59 | 12.39 | -13.16 | -0.78 |
| 3bhx | TYR700 | 1.68 | -12.60 | -10.92 | 8.77 | -2.15 |
