Binding information for 4urk_ligand_frag_1.mol2(FDBF00484)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4urk_ligand_frag_1.mol2 | 4urk | 1 | -5.81 | [NH2+]1CCOCC1 | 6 |
Structure and binding mode of 4urk_ligand_frag_1.mol2(FDBF00484)
Important binding residues for 4urk_ligand_frag_1.mol2(FDBF00484)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4urk | TRP812 | -0.33 | -0.08 | -0.41 | 0.00 | -0.41 |
| 4urk | ILE831 | -0.70 | 0.45 | -0.25 | -0.43 | -0.69 |
| 4urk | TYR867 | -1.40 | -2.06 | -3.46 | 1.16 | -2.30 |
| 4urk | ILE879 | -0.63 | 1.35 | 0.72 | -1.07 | -0.36 |
| 4urk | VAL882 | -0.97 | -1.14 | -2.11 | 1.28 | -0.83 |
| 4urk | MET953 | -0.69 | -1.40 | -2.09 | 0.87 | -1.22 |
| 4urk | ILE963 | -0.65 | 2.31 | 1.66 | -2.09 | -0.43 |
