Binding information for 3jyr_ligand_frag_3.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3jyr_ligand_frag_3.mol2 | 3jyr | 1 | -6.22 | C1[C@@H]([C@H](CCO1)O)O | 8 |
Structure and binding mode of 3jyr_ligand_frag_3.mol2(FDBF00638)
Important binding residues for 3jyr_ligand_frag_3.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3jyr | TRP62 | -1.11 | -2.77 | -3.88 | 1.08 | -2.81 |
| 3jyr | ASP65 | 0.84 | -17.86 | -17.02 | 15.17 | -1.86 |
| 3jyr | ARG66 | -0.47 | -0.98 | -1.45 | 0.84 | -0.61 |
| 3jyr | PRO154 | -0.25 | 0.02 | -0.23 | -0.14 | -0.37 |
| 3jyr | TYR155 | -0.65 | -0.30 | -0.95 | 0.53 | -0.42 |
| 3jyr | MET330 | -0.62 | -1.17 | -1.79 | 1.35 | -0.45 |
| 3jyr | TRP340 | -1.93 | 1.23 | -0.7 | -0.43 | -1.13 |
