Binding information for 2q6b_ligand_3_68.mol2(FDBF00045)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q6b_ligand_3_68.mol2 | 2q6b | 1 | -6.01 | C([C@H](O)C)CO | 6 |
Structure and binding mode of 2q6b_ligand_3_68.mol2(FDBF00045)
Important binding residues for 2q6b_ligand_3_68.mol2(FDBF00045)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q6b | ARG590 | 0.19 | -6.38 | -6.19 | 3.82 | -2.36 |
| 2q6b | LYS691 | 0.01 | -4.67 | -4.66 | 0.83 | -3.83 |
| 2q6b | HIS752 | -0.80 | 0.19 | -0.61 | 0.27 | -0.35 |
| 2q6b | ASN755 | -0.51 | -1.76 | -2.27 | -0.23 | -2.49 |
| 2q6b | LEU853 | -0.76 | 0.03 | -0.73 | -0.12 | -0.85 |
