Binding information for 2bts_ligand_frag_1.mol2(FDBF00636)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bts_ligand_frag_1.mol2 | 2bts | 1 | -5.47 | c1cscn1 | 5 |
Structure and binding mode of 2bts_ligand_frag_1.mol2(FDBF00636)
Important binding residues for 2bts_ligand_frag_1.mol2(FDBF00636)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bts | ILE10 | -0.53 | 0.04 | -0.49 | -0.09 | -0.58 |
| 2bts | VAL18 | -0.35 | -0.01 | -0.36 | -0.08 | -0.44 |
| 2bts | ALA31 | -0.71 | -0.04 | -0.75 | -0.02 | -0.78 |
| 2bts | PHE80 | -0.38 | 0.11 | -0.27 | -0.14 | -0.41 |
| 2bts | PHE82 | -0.94 | -1.14 | -2.08 | 0.41 | -1.67 |
| 2bts | LEU83 | -0.86 | -0.85 | -1.71 | 0.63 | -1.08 |
| 2bts | LEU134 | -0.82 | -0.09 | -0.91 | -0.04 | -0.95 |
