Binding information for 4bak_ligand_2_26.mol2(FDBF03174)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bak_ligand_2_26.mol2 | 4bak | 0.842105 | -7.17 | C(=O)(N1CCC1)CC1CCCCC1 | 13 |
Structure and binding mode of 4bak_ligand_2_26.mol2(FDBF03174)
Important binding residues for 4bak_ligand_2_26.mol2(FDBF03174)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bak | HIS79 | -1.12 | 0.48 | -0.64 | 0.04 | -0.60 |
| 4bak | TRP86 | -1.02 | -1.24 | -2.26 | 1.85 | -0.42 |
| 4bak | ASN131 | -0.65 | 0.10 | -0.55 | -0.08 | -0.63 |
| 4bak | LEU132 | -1.58 | 0.14 | -1.44 | -0.06 | -1.50 |
| 4bak | ILE209 | -0.83 | 0.04 | -0.79 | -0.15 | -0.94 |
| 4bak | TRP257 | -2.85 | -1.92 | -4.77 | 1.84 | -2.93 |
| 4bak | GLY258 | -1.21 | -0.10 | -1.31 | 0.63 | -0.68 |
