Binding information for 4yhf_ligand_frag_3.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yhf_ligand_frag_3.mol2 | 4yhf | 1 | -6.81 | c1ccccc1 | 6 |
Structure and binding mode of 4yhf_ligand_frag_3.mol2(FDBF00005)
Important binding residues for 4yhf_ligand_frag_3.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yhf | LYS430 | -0.28 | -0.26 | -0.54 | 0.07 | -0.47 |
| 4yhf | VAL458 | -0.49 | -0.03 | -0.52 | 0.09 | -0.44 |
| 4yhf | LEU460 | -0.87 | -0.20 | -1.07 | 0.03 | -1.04 |
| 4yhf | ILE472 | -0.73 | -0.12 | -0.85 | 0.02 | -0.82 |
| 4yhf | SER538 | -0.78 | -0.17 | -0.95 | 0.24 | -0.71 |
| 4yhf | ASP539 | -1.37 | 0.53 | -0.84 | 0.18 | -0.66 |
| 4yhf | PHE540 | -1.26 | -0.42 | -1.68 | 0.66 | -1.03 |
| 4yhf | LEU542 | -0.35 | -0.06 | -0.41 | 0.06 | -0.35 |
