Binding information for 4j7i_ligand_4_2173.mol2(FDBF00231)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j7i_ligand_4_2173.mol2 | 4j7i | 1 | -6.07 | C[C@H](NC=O)C(=O)NC | 9 |
Structure and binding mode of 4j7i_ligand_4_2173.mol2(FDBF00231)
Important binding residues for 4j7i_ligand_4_2173.mol2(FDBF00231)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j7i | THR266 | -0.43 | -4.45 | -4.88 | 3.94 | -0.94 |
| 4j7i | LEU267 | -1.66 | -1.84 | -3.5 | 1.05 | -2.45 |
| 4j7i | SER268 | -0.69 | -3.81 | -4.5 | 2.18 | -2.32 |
| 4j7i | TYR305 | -0.56 | -0.04 | -0.6 | 0.15 | -0.45 |
| 4j7i | PHE335 | 0.59 | -4.02 | -3.43 | 2.96 | -0.47 |
| 4j7i | TYR337 | -1.42 | -0.73 | -2.15 | 1.05 | -1.11 |
