Binding information for 4jn2_ligand_1_2.mol2(FDBF03537)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jn2_ligand_1_2.mol2 | 4jn2 | 0.685714 | -6.65 | Cc1[nH]c2ccccc2[n+]1C | 11 |
Structure and binding mode of 4jn2_ligand_1_2.mol2(FDBF03537)
Important binding residues for 4jn2_ligand_1_2.mol2(FDBF03537)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jn2 | TYR32 | -2.77 | -0.70 | -3.47 | 2.28 | -1.18 |
| 4jn2 | TYR38 | -0.77 | -0.77 | -1.54 | 1.13 | -0.41 |
| 4jn2 | PHE100 | -0.72 | -1.56 | -2.28 | 1.87 | -0.42 |
| 4jn2 | TRP53 | -1.20 | 0.15 | -1.05 | 0.42 | -0.63 |
