Binding information for 1pwu_ligand_4_104.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pwu_ligand_4_104.mol2 | 1pwu | 1 | -6.26 | C(=O)(NCC[C@@H]1C[NH2+][C@@H]2CCCC[C@H]12)C | 15 |
Structure and binding mode of 1pwu_ligand_4_104.mol2(FDBF02364)
Important binding residues for 1pwu_ligand_4_104.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pwu | PHE329 | -1.17 | -0.28 | -1.45 | 0.09 | -1.36 |
| 1pwu | VAL653 | -0.64 | -0.13 | -0.77 | -0.08 | -0.86 |
| 1pwu | LYS656 | -0.39 | -6.24 | -6.63 | 4.59 | -2.04 |
| 1pwu | GLY657 | -0.60 | -0.32 | -0.92 | 0.34 | -0.58 |
| 1pwu | VAL675 | -0.81 | 0.18 | -0.63 | -0.13 | -0.76 |
| 1pwu | TYR728 | -1.04 | 1.26 | 0.22 | -0.78 | -0.56 |
