Binding information for 1tkb_ligand_1_2.mol2(FDBF00110)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tkb_ligand_1_2.mol2 | 1tkb | 1 | -6.08 | n1c(c(sc1)C)C | 7 |
Structure and binding mode of 1tkb_ligand_1_2.mol2(FDBF00110)
Important binding residues for 1tkb_ligand_1_2.mol2(FDBF00110)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tkb | LEU383 | -0.62 | -0.07 | -0.69 | 0.02 | -0.66 |
| 1tkb | ILE416 | -0.67 | 0.05 | -0.62 | -0.08 | -0.71 |
| 1tkb | HIS69 | -0.79 | -0.03 | -0.82 | 0.50 | -0.32 |
| 1tkb | LEU118 | -1.05 | -0.05 | -1.1 | -0.06 | -1.15 |
| 1tkb | THR190 | -0.50 | 0.47 | -0.03 | -0.38 | -0.41 |
| 1tkb | ILE191 | -1.38 | 0.28 | -1.1 | -0.66 | -1.76 |
