Binding information for 2jjb_ligand.mol2(FDBF07557)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jjb_ligand.mol2 | 2jjb | 0.616279 | -9.30 | O[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N@@H+]2C[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O | 26 |
Structure and binding mode of 2jjb_ligand.mol2(FDBF07557)
Important binding residues for 2jjb_ligand.mol2(FDBF07557)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jjb | PRO149 | -0.56 | 1.49 | 0.93 | -1.74 | -0.81 |
| 2jjb | ARG152 | 0.35 | 30.50 | 30.85 | -33.82 | -2.97 |
| 2jjb | PHE153 | -2.24 | -16.99 | -19.23 | 17.26 | -1.98 |
| 2jjb | TYR157 | -2.01 | -0.97 | -2.98 | 1.14 | -1.83 |
| 2jjb | TRP159 | -1.27 | 0.50 | -0.77 | -2.38 | -3.15 |
| 2jjb | ASP160 | 2.94 | -51.83 | -48.89 | 45.94 | -2.94 |
| 2jjb | ASN196 | 0.46 | 8.91 | 9.37 | -12.25 | -2.87 |
| 2jjb | ARG205 | 0.27 | 24.84 | 25.11 | -29.00 | -3.89 |
| 2jjb | GLN207 | -0.69 | 0.39 | -0.3 | -2.58 | -2.88 |
| 2jjb | ARG277 | -0.28 | 26.44 | 26.16 | -29.27 | -3.11 |
| 2jjb | GLU279 | -0.40 | -24.95 | -25.35 | 22.75 | -2.60 |
| 2jjb | ALA307 | -0.73 | -1.76 | -2.49 | 1.50 | -0.99 |
| 2jjb | GLY310 | -0.08 | -6.51 | -6.59 | 4.24 | -2.35 |
| 2jjb | TRP311 | -0.31 | 0.82 | 0.51 | -1.03 | -0.52 |
| 2jjb | TRP447 | -1.46 | -13.14 | -14.6 | 13.17 | -1.43 |
| 2jjb | TYR512 | -1.36 | -15.31 | -16.67 | 16.21 | -0.46 |
| 2jjb | TRP520 | -1.20 | -0.95 | -2.15 | 1.83 | -0.32 |
