Binding information for 2ycs_ligand_frag_1.mol2(FDBF00166)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ycs_ligand_frag_1.mol2 | 2ycs | 0.793103 | -6.90 | c1ccc(cc1)[C@H]([NH3+])C | 9 |
Structure and binding mode of 2ycs_ligand_frag_1.mol2(FDBF00166)
Important binding residues for 2ycs_ligand_frag_1.mol2(FDBF00166)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ycs | VAL234 | -0.61 | 0.56 | -0.05 | -0.62 | -0.67 |
| 2ycs | ILE251 | -0.27 | 0.40 | 0.13 | -0.44 | -0.31 |
| 2ycs | GLU273 | -0.09 | -22.85 | -22.94 | 22.18 | -0.76 |
| 2ycs | LEU277 | -0.23 | -13.37 | -13.6 | 13.29 | -0.31 |
| 2ycs | ASP347 | -0.02 | -32.48 | -32.5 | 32.14 | -0.36 |
| 2ycs | LEU354 | -0.57 | 0.42 | -0.15 | -0.43 | -0.58 |
| 2ycs | THR367 | -1.39 | 0.56 | -0.83 | 0.21 | -0.62 |
