Binding information for 4jnm_ligand_2_8.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jnm_ligand_2_8.mol2 | 4jnm | 1 | -7.03 | c1ccc(cc1)NC(=O)NC | 11 |
Structure and binding mode of 4jnm_ligand_2_8.mol2(FDBF06333)
Important binding residues for 4jnm_ligand_2_8.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jnm | HIS191 | -1.25 | 0.55 | -0.7 | 0.17 | -0.54 |
| 4jnm | PHE193 | -0.85 | -0.62 | -1.47 | 0.66 | -0.81 |
| 4jnm | VAL242 | -1.13 | -0.73 | -1.86 | 0.78 | -1.07 |
| 4jnm | ALA244 | -0.75 | -0.19 | -0.94 | 0.16 | -0.78 |
| 4jnm | SER275 | -1.15 | -3.42 | -4.57 | 4.24 | -0.32 |
| 4jnm | ILE309 | -0.32 | 0.17 | -0.15 | -0.15 | -0.31 |
| 4jnm | ARG311 | -1.12 | -0.18 | -1.3 | 0.58 | -0.72 |
| 4jnm | ILE351 | -1.46 | -0.17 | -1.63 | 0.02 | -1.62 |
| 4jnm | TYR18 | -0.82 | 0.05 | -0.77 | -0.09 | -0.86 |
