Binding information for 4f6u_ligand_frag_6.mol2(FDBF00484)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f6u_ligand_frag_6.mol2 | 4f6u | 1 | -5.78 | [NH2+]1CCOCC1 | 6 |
Structure and binding mode of 4f6u_ligand_frag_6.mol2(FDBF00484)
Important binding residues for 4f6u_ligand_frag_6.mol2(FDBF00484)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f6u | ALA50 | -0.87 | 0.88 | 0.01 | -0.71 | -0.69 |
| 4f6u | ILE79 | -0.69 | 1.90 | 1.21 | -1.70 | -0.49 |
| 4f6u | PHE97 | -1.10 | -0.40 | -1.5 | 0.25 | -1.24 |
| 4f6u | TYR99 | -1.21 | 0.49 | -0.72 | -0.49 | -1.21 |
| 4f6u | ALA100 | -1.04 | -2.16 | -3.2 | 1.65 | -1.55 |
| 4f6u | ASP103 | -0.03 | -31.85 | -31.88 | 31.51 | -0.37 |
| 4f6u | MET174 | -0.50 | -2.12 | -2.62 | 1.79 | -0.84 |
