Binding information for 1ajp_ligand_frag_1.mol2(FDBF01886)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ajp_ligand_frag_1.mol2 | 1ajp | 0.430108 | -6.45 | C1C(=O)C=CC(=C1)O | 8 |
Structure and binding mode of 1ajp_ligand_frag_1.mol2(FDBF01886)
Important binding residues for 1ajp_ligand_frag_1.mol2(FDBF01886)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ajp | MET142 | -0.72 | 0.92 | 0.2 | -0.71 | -0.50 |
| 1ajp | PHE146 | -0.75 | 0.24 | -0.51 | -0.18 | -0.70 |
| 1ajp | PRO22 | -0.30 | -0.36 | -0.66 | 0.09 | -0.56 |
| 1ajp | PHE24 | -1.25 | 0.21 | -1.04 | 0.18 | -0.85 |
| 1ajp | THR68 | -1.18 | -1.10 | -2.28 | 0.80 | -1.47 |
| 1ajp | ALA69 | -0.70 | -0.48 | -1.18 | 0.60 | -0.59 |
| 1ajp | ILE177 | -0.68 | 0.17 | -0.51 | -0.11 | -0.63 |
