Binding information for 2xuf_ligand_1_11.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xuf_ligand_1_11.mol2 | 2xuf | 1 | -7.81 | c1(c2ccccc2nc2ccccc12)N | 15 |
Structure and binding mode of 2xuf_ligand_1_11.mol2(FDBF00570)
Important binding residues for 2xuf_ligand_1_11.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xuf | THR83 | -0.47 | 0.41 | -0.06 | -0.35 | -0.42 |
| 2xuf | TRP86 | -4.40 | 0.78 | -3.62 | 0.86 | -2.76 |
| 2xuf | GLY121 | -0.60 | -0.36 | -0.96 | 0.29 | -0.68 |
| 2xuf | TRP439 | -0.64 | -0.90 | -1.54 | 1.19 | -0.35 |
| 2xuf | HIS447 | -0.89 | -3.51 | -4.4 | 2.81 | -1.60 |
| 2xuf | GLY448 | -0.49 | 0.09 | -0.4 | -0.09 | -0.50 |
