Binding information for 2bkt_ligand_4_172.mol2(FDBF05564)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_4_172.mol2 | 2bkt | 0.862069 | -7.41 | c1c(cccc1)COCC | 10 |
Structure and binding mode of 2bkt_ligand_4_172.mol2(FDBF05564)
Important binding residues for 2bkt_ligand_4_172.mol2(FDBF05564)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bkt | TRP40 | -1.77 | -0.45 | -2.22 | 0.47 | -1.75 |
| 2bkt | VAL41 | -0.47 | 0.00 | -0.47 | -0.42 | -0.89 |
| 2bkt | PRO42 | -0.81 | -0.03 | -0.84 | 0.05 | -0.79 |
| 2bkt | PHE114 | -2.44 | -0.44 | -2.88 | 0.99 | -1.89 |
| 2bkt | ALA117 | -0.17 | 0.06 | -0.11 | -0.20 | -0.31 |
| 2bkt | GLY121 | -0.77 | 0.30 | -0.47 | 0.06 | -0.42 |
| 2bkt | VAL122 | -0.56 | 0.11 | -0.45 | -0.12 | -0.58 |
