Binding information for 2bkt_ligand_frag_1.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_frag_1.mol2 | 2bkt | 1 | -6.83 | c1ccccc1 | 6 |
Structure and binding mode of 2bkt_ligand_frag_1.mol2(FDBF00005)
Important binding residues for 2bkt_ligand_frag_1.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bkt | VAL41 | -0.24 | -0.08 | -0.32 | -0.24 | -0.56 |
| 2bkt | PRO42 | -0.64 | 0.01 | -0.63 | 0.01 | -0.62 |
| 2bkt | VAL106 | -0.34 | -0.01 | -0.35 | -0.17 | -0.52 |
| 2bkt | PHE114 | -1.60 | -0.31 | -1.91 | 0.77 | -1.15 |
| 2bkt | GLY121 | -0.57 | 0.18 | -0.39 | 0.05 | -0.34 |
