Binding information for 1tkt_ligand_frag_0.mol2(FDBF00749)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tkt_ligand_frag_0.mol2 | 1tkt | 0.461538 | -6.88 | C1CCCCC1 | 6 |
Structure and binding mode of 1tkt_ligand_frag_0.mol2(FDBF00749)
Important binding residues for 1tkt_ligand_frag_0.mol2(FDBF00749)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tkt | PRO95 | -0.38 | 0.00 | -0.38 | 0.03 | -0.34 |
| 1tkt | LEU100 | -0.84 | 0.00 | -0.84 | -0.11 | -0.95 |
| 1tkt | VAL106 | -0.28 | 0.00 | -0.28 | -0.09 | -0.37 |
| 1tkt | TYR181 | -1.39 | 0.00 | -1.39 | 0.53 | -0.86 |
| 1tkt | PHE227 | -0.64 | 0.01 | -0.63 | 0.18 | -0.45 |
| 1tkt | TRP229 | -1.49 | 0.01 | -1.48 | 0.69 | -0.78 |
| 1tkt | LEU234 | -0.39 | -0.01 | -0.4 | -0.07 | -0.47 |
