Binding information for 1pxp_ligand_frag_0.mol2(FDBF00790)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pxp_ligand_frag_0.mol2 | 1pxp | 1 | -5.92 | c1ncncc1 | 6 |
Structure and binding mode of 1pxp_ligand_frag_0.mol2(FDBF00790)
Important binding residues for 1pxp_ligand_frag_0.mol2(FDBF00790)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pxp | ILE10 | -0.44 | 0.04 | -0.4 | -0.11 | -0.51 |
| 1pxp | VAL18 | -0.28 | 0.06 | -0.22 | -0.16 | -0.39 |
| 1pxp | ALA31 | -0.79 | -0.16 | -0.95 | 0.11 | -0.83 |
| 1pxp | PHE80 | -0.44 | 0.21 | -0.23 | -0.22 | -0.46 |
| 1pxp | PHE82 | -1.17 | -1.05 | -2.22 | 0.30 | -1.92 |
| 1pxp | LEU83 | -0.87 | -1.57 | -2.44 | 0.74 | -1.71 |
| 1pxp | LEU134 | -0.58 | -0.06 | -0.64 | -0.03 | -0.67 |
