Binding information for 1xkk_ligand_frag_10.mol2(FDBF00378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xkk_ligand_frag_10.mol2 | 1xkk | 1 | -6.81 | c1cccc(F)c1 | 7 |
Structure and binding mode of 1xkk_ligand_frag_10.mol2(FDBF00378)
Important binding residues for 1xkk_ligand_frag_10.mol2(FDBF00378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xkk | MET766 | -1.34 | -0.06 | -1.4 | 0.02 | -1.37 |
| 1xkk | CYS775 | -0.54 | -1.40 | -1.94 | 1.45 | -0.49 |
| 1xkk | ARG776 | -0.52 | -0.58 | -1.1 | 0.51 | -0.59 |
| 1xkk | LEU777 | -1.09 | 0.13 | -0.96 | -0.06 | -1.03 |
| 1xkk | THR854 | -0.95 | 0.25 | -0.7 | 0.27 | -0.43 |
| 1xkk | ASP855 | -1.00 | -1.06 | -2.06 | 1.30 | -0.76 |
| 1xkk | PHE856 | -1.32 | -1.17 | -2.49 | 1.54 | -0.94 |
| 1xkk | LEU858 | -0.36 | 0.16 | -0.2 | -0.12 | -0.32 |
