Binding information for 4nie_ligand_3_145.mol2(FDBF00497)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nie_ligand_3_145.mol2 | 4nie | 0.809524 | -7.13 | CC(=O)Nc1ccc(C)cc1 | 11 |
Structure and binding mode of 4nie_ligand_3_145.mol2(FDBF00497)
Important binding residues for 4nie_ligand_3_145.mol2(FDBF00497)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nie | CYS320 | -0.71 | 0.33 | -0.38 | -0.12 | -0.50 |
| 4nie | HIS323 | -1.02 | 0.52 | -0.5 | -0.61 | -1.12 |
| 4nie | LEU324 | -0.40 | 0.27 | -0.13 | -0.24 | -0.37 |
| 4nie | MET365 | -0.42 | -0.01 | -0.43 | 0.09 | -0.35 |
| 4nie | PHE377 | -1.04 | -3.30 | -4.34 | 2.51 | -1.83 |
| 4nie | PHE378 | -1.20 | -0.27 | -1.47 | 0.75 | -0.72 |
| 4nie | PHE388 | -1.02 | -0.33 | -1.35 | 0.71 | -0.65 |
