Binding information for 3bi1_ligand_2_60.mol2(FDBF00240)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bi1_ligand_2_60.mol2 | 3bi1 | 1 | -6.26 | CC(C(=O)O)C | 6 |
Structure and binding mode of 3bi1_ligand_2_60.mol2(FDBF00240)
Important binding residues for 3bi1_ligand_2_60.mol2(FDBF00240)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bi1 | PHE209 | -0.57 | -3.09 | -3.66 | 3.02 | -0.64 |
| 3bi1 | ARG210 | 0.47 | -50.46 | -49.99 | 40.81 | -9.18 |
| 3bi1 | GLY256 | -0.12 | -2.95 | -3.07 | 2.52 | -0.55 |
| 3bi1 | ASP387 | -0.12 | 23.57 | 23.45 | -25.11 | -1.66 |
| 3bi1 | GLU425 | -0.87 | 33.22 | 32.35 | -33.09 | -0.74 |
| 3bi1 | LEU428 | -0.41 | -0.94 | -1.35 | 0.90 | -0.45 |
| 3bi1 | ASP453 | -0.08 | 18.30 | 18.22 | -18.73 | -0.50 |
| 3bi1 | ASN519 | -0.31 | -1.69 | -2 | 1.58 | -0.42 |
| 3bi1 | HIS553 | -0.29 | 12.67 | 12.38 | -13.22 | -0.84 |
| 3bi1 | TYR700 | 1.55 | -12.30 | -10.75 | 8.61 | -2.13 |
