Binding information for 4eft_ligand_frag_0.mol2(FDBF06669)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eft_ligand_frag_0.mol2 | 4eft | 0.35 | -6.61 | c1c(cc2[nH+][nH]cc2c1)O | 10 |
Structure and binding mode of 4eft_ligand_frag_0.mol2(FDBF06669)
Important binding residues for 4eft_ligand_frag_0.mol2(FDBF06669)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eft | LEU48 | -0.91 | -0.59 | -1.5 | 0.79 | -0.70 |
| 4eft | ASN51 | -1.93 | -1.65 | -3.58 | 0.55 | -3.03 |
| 4eft | SER52 | -1.09 | 1.29 | 0.2 | -0.73 | -0.54 |
| 4eft | ALA55 | -0.19 | -0.14 | -0.33 | -0.30 | -0.62 |
| 4eft | ASP93 | 1.18 | -11.84 | -10.66 | 9.72 | -0.94 |
| 4eft | GLY95 | -0.09 | -0.07 | -0.16 | -0.17 | -0.33 |
| 4eft | MET98 | -0.87 | -0.43 | -1.3 | 0.31 | -0.99 |
| 4eft | PHE138 | -0.35 | -0.69 | -1.04 | 0.40 | -0.64 |
| 4eft | VAL150 | -0.22 | -0.02 | -0.24 | -0.09 | -0.33 |
| 4eft | THR184 | -1.45 | -0.48 | -1.93 | 0.68 | -1.26 |
| 4eft | VAL186 | -0.68 | -0.43 | -1.11 | 0.67 | -0.43 |
