Binding information for 4jin_ligand_1_1.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jin_ligand_1_1.mol2 | 4jin | 1 | -7.10 | Cc1ccccc1 | 7 |
Structure and binding mode of 4jin_ligand_1_1.mol2(FDBF00023)
Important binding residues for 4jin_ligand_1_1.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jin | VAL63 | -0.44 | -0.06 | -0.5 | -0.04 | -0.54 |
| 4jin | ALA78 | -0.87 | -0.19 | -1.06 | 0.05 | -1.01 |
| 4jin | PRO135 | -0.45 | 0.09 | -0.36 | -0.02 | -0.37 |
| 4jin | MET147 | -0.62 | -0.17 | -0.79 | 0.33 | -0.46 |
| 4jin | PHE149 | -1.22 | 0.01 | -1.21 | 0.58 | -0.63 |
| 4jin | PRO156 | -0.35 | -0.01 | -0.36 | -0.02 | -0.38 |
| 4jin | MET203 | -0.69 | 0.65 | -0.04 | -0.38 | -0.43 |
| 4jin | ILE211 | -1.02 | -0.26 | -1.28 | 0.28 | -1.00 |
