Binding information for 4jyv_ligand_1_6.mol2(FDBF02453)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jyv_ligand_1_6.mol2 | 4jyv | 0.857143 | -6.98 | Nc1cc2c(cncc2)cc1 | 11 |
Structure and binding mode of 4jyv_ligand_1_6.mol2(FDBF02453)
Important binding residues for 4jyv_ligand_1_6.mol2(FDBF02453)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jyv | CYS191 | -1.45 | -0.80 | -2.25 | 0.66 | -1.59 |
| 4jyv | LYS192 | -1.14 | -0.74 | -1.88 | 0.69 | -1.19 |
| 4jyv | SER195 | -0.48 | -1.54 | -2.02 | 1.07 | -0.96 |
| 4jyv | VAL213 | -0.38 | 0.07 | -0.31 | -0.15 | -0.46 |
| 4jyv | SER214 | -0.82 | -1.27 | -2.09 | 1.32 | -0.76 |
| 4jyv | TRP215 | -2.04 | -0.29 | -2.33 | 0.23 | -2.09 |
| 4jyv | GLY216 | -1.40 | -0.02 | -1.42 | 1.00 | -0.43 |
| 4jyv | CYS220 | -0.82 | -0.33 | -1.15 | 0.28 | -0.87 |
| 4jyv | PHE225 | -0.17 | -0.07 | -0.24 | -0.15 | -0.39 |
| 4jyv | GLY226 | -0.51 | -0.37 | -0.88 | 0.08 | -0.80 |
| 4jyv | VAL227 | -0.39 | -0.20 | -0.59 | 0.20 | -0.38 |
