Binding information for 2q55_ligand_4_0.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q55_ligand_4_0.mol2 | 2q55 | 0.79798 | -7.12 | CCNC(=O)[C@H]1OC(=O)N(C1)c1ccccc1 | 17 |
Structure and binding mode of 2q55_ligand_4_0.mol2(FDBF01343)
Important binding residues for 2q55_ligand_4_0.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q55 | ILE50 | -1.05 | -0.09 | -1.14 | -0.02 | -1.16 |
| 2q55 | ILE84 | -0.38 | 0.08 | -0.3 | -0.17 | -0.47 |
| 2q55 | GLY27 | -0.73 | -0.22 | -0.95 | 0.52 | -0.43 |
| 2q55 | ALA28 | -1.06 | -1.68 | -2.74 | 0.23 | -2.51 |
| 2q55 | ASP29 | -1.25 | 0.97 | -0.28 | -0.26 | -0.54 |
| 2q55 | VAL32 | -0.82 | 0.47 | -0.35 | -0.05 | -0.40 |
| 2q55 | ILE47 | -1.73 | -0.18 | -1.91 | -0.19 | -2.10 |
| 2q55 | GLY49 | -0.74 | -1.21 | -1.95 | 0.99 | -0.96 |
| 2q55 | ILE50 | -0.35 | -0.51 | -0.86 | 0.50 | -0.37 |
| 2q55 | ILE84 | -1.03 | 0.07 | -0.96 | -0.20 | -1.16 |
