Binding information for 2q1l_ligand_2_36.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q1l_ligand_2_36.mol2 | 2q1l | 1 | -6.24 | C(C(=O)O)[C@H](O)C | 7 |
Structure and binding mode of 2q1l_ligand_2_36.mol2(FDBF00152)
Important binding residues for 2q1l_ligand_2_36.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q1l | LYS735 | 1.21 | -72.44 | -71.23 | 63.46 | -7.77 |
| 2q1l | ALA751 | -0.63 | 2.24 | 1.61 | -2.41 | -0.80 |
| 2q1l | HIS752 | -0.74 | 0.50 | -0.24 | -0.21 | -0.45 |
| 2q1l | LEU853 | -0.76 | -0.54 | -1.3 | 0.24 | -1.06 |
| 2q1l | LEU857 | -0.27 | -1.10 | -1.37 | 1.06 | -0.32 |
| 2q1l | ARG590 | -0.50 | -42.83 | -43.33 | 38.26 | -5.06 |
| 2q1l | MET657 | -0.37 | -14.94 | -15.31 | 14.74 | -0.57 |
| 2q1l | SER684 | 0.91 | -10.97 | -10.06 | 9.60 | -0.46 |
| 2q1l | THR689 | -0.09 | -3.03 | -3.12 | 2.78 | -0.34 |
| 2q1l | ASP690 | -0.75 | 19.45 | 18.7 | -20.07 | -1.36 |
| 2q1l | LYS692 | -0.64 | -23.54 | -24.18 | 21.79 | -2.40 |
