Binding information for 2yay_ligand_frag_1.mol2(FDBF00994)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yay_ligand_frag_1.mol2 | 2yay | 0.73913 | -6.05 | C1C[C@@H](CO1)O | 6 |
Structure and binding mode of 2yay_ligand_frag_1.mol2(FDBF00994)
Important binding residues for 2yay_ligand_frag_1.mol2(FDBF00994)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yay | HIS82 | -1.02 | -1.00 | -2.02 | 1.12 | -0.91 |
| 2yay | PHE83 | -1.43 | -0.36 | -1.79 | 0.64 | -1.14 |
| 2yay | LYS179 | -0.76 | -2.12 | -2.88 | 1.01 | -1.86 |
| 2yay | ASN183 | -1.04 | -1.07 | -2.11 | -0.20 | -2.31 |
