Binding information for 1pxm_ligand_1_1.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pxm_ligand_1_1.mol2 | 1pxm | 1 | -6.19 | c1(ncccn1)N | 7 |
Structure and binding mode of 1pxm_ligand_1_1.mol2(FDBF01417)
Important binding residues for 1pxm_ligand_1_1.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pxm | ILE10 | -0.66 | -0.31 | -0.97 | 0.12 | -0.85 |
| 1pxm | VAL18 | -0.25 | -0.06 | -0.31 | -0.08 | -0.38 |
| 1pxm | ALA31 | -0.87 | -0.28 | -1.15 | 0.22 | -0.93 |
| 1pxm | PHE80 | -0.54 | 0.24 | -0.3 | -0.25 | -0.54 |
| 1pxm | PHE82 | -1.44 | -1.29 | -2.73 | 0.66 | -2.07 |
| 1pxm | LEU83 | -0.75 | -4.05 | -4.8 | 1.76 | -3.04 |
| 1pxm | LEU134 | -1.12 | 0.04 | -1.08 | -0.10 | -1.18 |
