Binding information for 2xjj_ligand_frag_0.mol2(FDBF03385)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xjj_ligand_frag_0.mol2 | 2xjj | 0.818182 | -7.52 | CC1(CNc2c1ccc(c2)O)C | 12 |
Structure and binding mode of 2xjj_ligand_frag_0.mol2(FDBF03385)
Important binding residues for 2xjj_ligand_frag_0.mol2(FDBF03385)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xjj | LEU48 | -1.12 | 0.65 | -0.47 | 0.03 | -0.44 |
| 2xjj | ASN51 | -2.38 | -0.32 | -2.7 | -0.13 | -2.82 |
| 2xjj | ALA55 | -0.48 | -0.40 | -0.88 | -0.02 | -0.89 |
| 2xjj | ASP93 | 1.29 | -10.44 | -9.15 | 7.95 | -1.21 |
| 2xjj | GLY95 | -0.09 | -0.18 | -0.27 | -0.07 | -0.35 |
| 2xjj | MET98 | -0.99 | -0.28 | -1.27 | 0.32 | -0.96 |
| 2xjj | LEU107 | -0.78 | -0.29 | -1.07 | 0.37 | -0.70 |
| 2xjj | PHE138 | -1.24 | 0.02 | -1.22 | 0.50 | -0.73 |
| 2xjj | VAL150 | -0.72 | 0.02 | -0.7 | -0.13 | -0.84 |
| 2xjj | THR184 | -1.57 | -1.34 | -2.91 | 1.60 | -1.31 |
| 2xjj | VAL186 | -0.87 | 0.20 | -0.67 | -0.10 | -0.78 |
