Binding information for 2q55_ligand_frag_1.mol2(FDBF07651)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q55_ligand_frag_1.mol2 | 2q55 | 0.5 | -5.44 | C1OC(=O)NC1 | 6 |
Structure and binding mode of 2q55_ligand_frag_1.mol2(FDBF07651)
Important binding residues for 2q55_ligand_frag_1.mol2(FDBF07651)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q55 | ILE50 | -0.45 | 0.11 | -0.34 | -0.08 | -0.42 |
| 2q55 | ALA28 | -0.67 | -1.71 | -2.38 | 0.34 | -2.04 |
| 2q55 | ASP29 | -0.62 | 1.18 | 0.56 | -0.96 | -0.40 |
| 2q55 | ASP30 | -0.77 | 2.44 | 1.67 | -2.37 | -0.70 |
| 2q55 | ILE47 | -0.58 | 0.28 | -0.3 | -0.26 | -0.56 |
| 2q55 | ILE84 | -0.70 | -0.04 | -0.74 | -0.08 | -0.82 |
