Binding information for 2q6b_ligand_2_33.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q6b_ligand_2_33.mol2 | 2q6b | 1 | -6.26 | C(C(=O)O)[C@@H](C)O | 7 |
Structure and binding mode of 2q6b_ligand_2_33.mol2(FDBF00152)
Important binding residues for 2q6b_ligand_2_33.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q6b | ARG590 | -0.21 | -42.85 | -43.06 | 37.92 | -5.14 |
| 2q6b | MET657 | -0.35 | -15.00 | -15.35 | 14.87 | -0.48 |
| 2q6b | THR689 | -0.09 | -1.85 | -1.94 | 1.64 | -0.31 |
| 2q6b | ASP690 | -0.91 | 19.57 | 18.66 | -19.46 | -0.81 |
| 2q6b | LYS691 | -0.69 | -17.30 | -17.99 | 17.56 | -0.42 |
| 2q6b | LYS692 | -0.61 | -24.55 | -25.16 | 22.71 | -2.45 |
| 2q6b | LYS735 | 1.19 | -73.06 | -71.87 | 64.08 | -7.79 |
| 2q6b | ALA751 | -0.48 | 2.38 | 1.9 | -2.62 | -0.72 |
| 2q6b | HIS752 | -0.74 | 1.27 | 0.53 | -0.88 | -0.34 |
| 2q6b | LEU853 | -0.73 | -0.63 | -1.36 | 0.28 | -1.08 |
