Binding information for 2yit_ligand_2_7.mol2(FDBF00173)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yit_ligand_2_7.mol2 | 2yit | 0.717949 | -7.30 | c1ccc(cc1)[C@@H]([NH3+])CCC | 11 |
Structure and binding mode of 2yit_ligand_2_7.mol2(FDBF00173)
Important binding residues for 2yit_ligand_2_7.mol2(FDBF00173)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yit | VAL234 | -0.59 | 0.52 | -0.07 | -0.56 | -0.63 |
| 2yit | ILE251 | -0.47 | 0.42 | -0.05 | -0.47 | -0.53 |
| 2yit | ILE274 | -0.35 | -0.05 | -0.4 | 0.01 | -0.39 |
| 2yit | ILE299 | -0.97 | -0.06 | -1.03 | 0.14 | -0.89 |
| 2yit | LEU301 | -0.70 | 0.43 | -0.27 | -0.32 | -0.59 |
| 2yit | ASP347 | -0.02 | -32.25 | -32.27 | 31.94 | -0.33 |
| 2yit | LEU354 | -0.51 | 0.43 | -0.08 | -0.41 | -0.49 |
| 2yit | THR367 | -1.61 | 0.45 | -1.16 | 0.08 | -1.08 |
| 2yit | ASP368 | -1.71 | -29.07 | -30.78 | 30.25 | -0.53 |
| 2yit | PHE369 | -0.44 | 2.23 | 1.79 | -2.10 | -0.32 |
