Binding information for 4j8m_ligand_2_0.mol2(FDBF00872)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j8m_ligand_2_0.mol2 | 4j8m | 0.813559 | -7.39 | C(F)(F)(F)c1cccc(c1)NC(=O)N | 14 |
Structure and binding mode of 4j8m_ligand_2_0.mol2(FDBF00872)
Important binding residues for 4j8m_ligand_2_0.mol2(FDBF00872)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j8m | GLY140 | -0.39 | -0.40 | -0.79 | 0.36 | -0.43 |
| 4j8m | LYS141 | -0.40 | -2.53 | -2.93 | 2.54 | -0.38 |
| 4j8m | PHE144 | -0.68 | -0.45 | -1.13 | 0.39 | -0.74 |
| 4j8m | ASN146 | -0.73 | -0.17 | -0.9 | 0.37 | -0.53 |
| 4j8m | VAL147 | -0.99 | 0.16 | -0.83 | -0.25 | -1.09 |
| 4j8m | LYS162 | -1.90 | 0.93 | -0.97 | 0.59 | -0.38 |
| 4j8m | LEU164 | -0.85 | -0.01 | -0.86 | -0.00 | -0.86 |
| 4j8m | VAL279 | -0.82 | -0.39 | -1.21 | 0.81 | -0.40 |
| 4j8m | ALA281 | -1.33 | -0.44 | -1.77 | 0.14 | -1.62 |
