Binding information for 3cqu_ligand_frag_3.mol2(FDBF02949)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cqu_ligand_frag_3.mol2 | 3cqu | 0.526316 | -5.66 | c1([nH+]c[nH]n1)C | 6 |
Structure and binding mode of 3cqu_ligand_frag_3.mol2(FDBF02949)
Important binding residues for 3cqu_ligand_frag_3.mol2(FDBF02949)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cqu | PHE161 | -2.03 | 0.21 | -1.82 | -0.21 | -2.04 |
| 3cqu | VAL164 | -0.23 | -0.29 | -0.52 | 0.13 | -0.39 |
| 3cqu | LYS179 | -0.59 | -2.52 | -3.11 | 2.73 | -0.38 |
| 3cqu | ASN279 | -0.57 | -0.86 | -1.43 | 1.12 | -0.31 |
| 3cqu | MET281 | -0.58 | -0.16 | -0.74 | 0.13 | -0.61 |
| 3cqu | THR291 | -0.90 | -1.51 | -2.41 | 1.44 | -0.96 |
