Binding information for 2q1l_ligand_1_7.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q1l_ligand_1_7.mol2 | 2q1l | 1 | -5.86 | C(C(=O)O)CO | 6 |
Structure and binding mode of 2q1l_ligand_1_7.mol2(FDBF00149)
Important binding residues for 2q1l_ligand_1_7.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q1l | LYS735 | 1.26 | -72.55 | -71.29 | 63.49 | -7.79 |
| 2q1l | ALA751 | -0.58 | 2.24 | 1.66 | -2.42 | -0.76 |
| 2q1l | LEU853 | -0.61 | -0.54 | -1.15 | 0.24 | -0.91 |
| 2q1l | LEU857 | -0.26 | -1.11 | -1.37 | 1.05 | -0.32 |
| 2q1l | ARG590 | -0.48 | -42.86 | -43.34 | 38.37 | -4.96 |
| 2q1l | MET657 | -0.32 | -14.87 | -15.19 | 14.65 | -0.53 |
| 2q1l | SER684 | 0.90 | -10.98 | -10.08 | 9.63 | -0.45 |
| 2q1l | THR689 | -0.08 | -3.03 | -3.11 | 2.80 | -0.32 |
| 2q1l | ASP690 | -0.51 | 19.19 | 18.68 | -20.33 | -1.65 |
| 2q1l | LYS691 | -0.39 | -17.16 | -17.55 | 16.99 | -0.56 |
| 2q1l | LYS692 | -0.61 | -23.59 | -24.2 | 21.79 | -2.41 |
