Binding information for 1iy7_ligand_2_0.mol2(FDBF00206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1iy7_ligand_2_0.mol2 | 1iy7 | 0.785714 | -7.35 | C(C(=O)O)Cc1ccccc1 | 11 |
Structure and binding mode of 1iy7_ligand_2_0.mol2(FDBF00206)
Important binding residues for 1iy7_ligand_2_0.mol2(FDBF00206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1iy7 | HIS69 | 0.28 | 12.14 | 12.42 | -13.36 | -0.94 |
| 1iy7 | ARG127 | -0.56 | -19.39 | -19.95 | 17.79 | -2.16 |
| 1iy7 | ASN144 | -1.28 | -10.62 | -11.9 | 5.41 | -6.49 |
| 1iy7 | ARG145 | 0.25 | -36.00 | -35.75 | 24.71 | -11.05 |
| 1iy7 | HIS196 | -0.90 | -0.48 | -1.38 | 0.35 | -1.03 |
| 1iy7 | LEU203 | -0.43 | -14.66 | -15.09 | 14.74 | -0.35 |
| 1iy7 | ILE243 | -1.28 | -16.71 | -17.99 | 16.50 | -1.49 |
| 1iy7 | ILE247 | -0.62 | -17.41 | -18.03 | 17.41 | -0.61 |
| 1iy7 | TYR248 | 0.07 | -8.80 | -8.73 | 7.23 | -1.51 |
| 1iy7 | ALA250 | -0.63 | -0.76 | -1.39 | 0.84 | -0.55 |
| 1iy7 | GLY253 | -0.42 | -1.82 | -2.24 | 1.72 | -0.52 |
| 1iy7 | ILE255 | -0.57 | -1.00 | -1.57 | 1.05 | -0.53 |
