Binding information for 1mfi_ligand_frag_0.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mfi_ligand_frag_0.mol2 | 1mfi | 1 | -7.02 | c1ccc(cc1)O | 7 |
Structure and binding mode of 1mfi_ligand_frag_0.mol2(FDBF00006)
Important binding residues for 1mfi_ligand_frag_0.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mfi | TYR95 | -0.70 | -0.28 | -0.98 | 0.36 | -0.63 |
| 1mfi | ASN97 | 0.15 | -5.14 | -4.99 | 3.22 | -1.77 |
| 1mfi | PRO1 | -1.12 | -2.34 | -3.46 | 3.09 | -0.37 |
| 1mfi | MET2 | -1.23 | -0.28 | -1.51 | 0.52 | -0.99 |
| 1mfi | HIS62 | -0.70 | -0.04 | -0.74 | -0.20 | -0.93 |
| 1mfi | SER63 | -0.84 | 0.38 | -0.46 | 0.14 | -0.32 |
| 1mfi | ILE64 | -0.93 | 0.02 | -0.91 | 0.05 | -0.86 |
| 1mfi | MET101 | -0.65 | -0.11 | -0.76 | 0.03 | -0.73 |
| 1mfi | VAL106 | -1.27 | 0.09 | -1.18 | -0.43 | -1.61 |
