Binding information for 4nyf_ligand_1_3.mol2(FDBF00042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nyf_ligand_1_3.mol2 | 4nyf | 1 | -6.09 | C(C)(C)(C)O | 5 |
Structure and binding mode of 4nyf_ligand_1_3.mol2(FDBF00042)
Important binding residues for 4nyf_ligand_1_3.mol2(FDBF00042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nyf | HIS171 | -0.63 | 0.16 | -0.47 | -0.10 | -0.57 |
| 4nyf | ALA98 | -0.50 | 0.20 | -0.3 | -0.11 | -0.41 |
| 4nyf | TYR99 | -0.95 | 0.09 | -0.86 | -0.04 | -0.90 |
