Binding information for 2uy0_ligand_2_39.mol2(FDBF07598)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2uy0_ligand_2_39.mol2 | 2uy0 | 0.961538 | -6.63 | N(C(=O)OC)CC(C)(C)C | 10 |
Structure and binding mode of 2uy0_ligand_2_39.mol2(FDBF07598)
Important binding residues for 2uy0_ligand_2_39.mol2(FDBF07598)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2uy0 | ALA28 | -0.75 | -1.21 | -1.96 | 0.52 | -1.44 |
| 2uy0 | ASP29 | -1.18 | 1.16 | -0.02 | -0.97 | -0.99 |
| 2uy0 | ILE47 | -0.95 | 0.42 | -0.53 | -0.26 | -0.80 |
| 2uy0 | GLY48 | -1.11 | -1.59 | -2.7 | 1.97 | -0.73 |
| 2uy0 | GLY49 | -0.45 | -0.10 | -0.55 | 0.19 | -0.35 |
| 2uy0 | ILE84 | -0.41 | 0.01 | -0.4 | -0.02 | -0.43 |
| 2uy0 | ARG108 | -0.32 | -1.08 | -1.4 | 0.98 | -0.42 |
