Binding information for 1p6d_ligand_2_54.mol2(FDBF00628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_2_54.mol2 | 1p6d | 1 | -5.93 | C(OC=O)(C)C | 6 |
Structure and binding mode of 1p6d_ligand_2_54.mol2(FDBF00628)
Important binding residues for 1p6d_ligand_2_54.mol2(FDBF00628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | ASN55 | -0.20 | -0.14 | -0.34 | -0.15 | -0.50 |
| 1p6d | PHE66 | -1.43 | 0.02 | -1.41 | 0.08 | -1.33 |
| 1p6d | HIS69 | -0.28 | -0.12 | -0.4 | -0.33 | -0.73 |
| 1p6d | PHE70 | -0.85 | -0.37 | -1.22 | 0.21 | -1.01 |
| 1p6d | ASP122 | -0.07 | -0.92 | -0.99 | -0.62 | -1.61 |
| 1p6d | THR133 | -0.64 | -1.63 | -2.27 | 0.63 | -1.64 |
| 1p6d | ASN134 | -0.39 | -2.25 | -2.64 | 1.71 | -0.93 |
| 1p6d | GLU146 | -0.26 | -0.95 | -1.21 | -2.47 | -3.69 |
