Binding information for 2q6b_ligand_1_7.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q6b_ligand_1_7.mol2 | 2q6b | 1 | -5.88 | C(C(=O)O)CO | 6 |
Structure and binding mode of 2q6b_ligand_1_7.mol2(FDBF00149)
Important binding residues for 2q6b_ligand_1_7.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q6b | ARG590 | -0.12 | -42.91 | -43.03 | 37.97 | -5.06 |
| 2q6b | MET657 | -0.30 | -14.92 | -15.22 | 14.77 | -0.46 |
| 2q6b | ASP690 | -0.73 | 19.24 | 18.51 | -19.97 | -1.47 |
| 2q6b | LYS691 | -0.40 | -17.03 | -17.43 | 16.94 | -0.49 |
| 2q6b | LYS692 | -0.59 | -24.53 | -25.12 | 22.67 | -2.45 |
| 2q6b | LYS735 | 1.21 | -73.20 | -71.99 | 64.16 | -7.84 |
| 2q6b | ALA751 | -0.46 | 2.37 | 1.91 | -2.62 | -0.70 |
| 2q6b | LEU853 | -0.60 | -0.63 | -1.23 | 0.28 | -0.95 |
