Binding information for 4jln_ligand_2_36.mol2(FDBF00110)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jln_ligand_2_36.mol2 | 4jln | 1 | -6.10 | c1nc(c(s1)C)C | 7 |
Structure and binding mode of 4jln_ligand_2_36.mol2(FDBF00110)
Important binding residues for 4jln_ligand_2_36.mol2(FDBF00110)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jln | VAL55 | -0.35 | 0.06 | -0.29 | -0.06 | -0.36 |
| 4jln | LEU82 | -0.43 | 0.11 | -0.32 | -0.04 | -0.37 |
| 4jln | MET85 | -1.10 | -0.28 | -1.38 | 0.11 | -1.27 |
| 4jln | TYR86 | -1.19 | 0.15 | -1.04 | 0.35 | -0.68 |
| 4jln | PHE137 | -0.56 | 0.10 | -0.46 | -0.03 | -0.48 |
