Binding information for 2jbj_ligand_2_3.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jbj_ligand_2_3.mol2 | 2jbj | 1 | -6.22 | CC(C(=O)O)C | 6 |
Structure and binding mode of 2jbj_ligand_2_3.mol2(FDBF00047)
Important binding residues for 2jbj_ligand_2_3.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jbj | PHE209 | -0.50 | -24.43 | -24.93 | 24.28 | -0.66 |
| 2jbj | ARG210 | 2.53 | -53.15 | -50.62 | 41.60 | -9.02 |
| 2jbj | GLY256 | -0.14 | -3.17 | -3.31 | 2.55 | -0.76 |
| 2jbj | ASP387 | -0.14 | 8.97 | 8.83 | -10.64 | -1.80 |
| 2jbj | GLU425 | -0.48 | 33.42 | 32.94 | -33.48 | -0.53 |
| 2jbj | LEU428 | -0.36 | -0.92 | -1.28 | 0.88 | -0.39 |
| 2jbj | ASP453 | -0.09 | 5.45 | 5.36 | -5.92 | -0.56 |
| 2jbj | ASN519 | -0.38 | -2.01 | -2.39 | 1.73 | -0.66 |
| 2jbj | HIS553 | -0.24 | 12.56 | 12.32 | -13.14 | -0.82 |
| 2jbj | TYR700 | 2.62 | 2.62 | 5.24 | -6.88 | -1.64 |
