Binding information for 2aqu_ligand_4_455.mol2(FDBF02005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aqu_ligand_4_455.mol2 | 2aqu | 1 | -6.76 | C(C(=O)NCC)C(C)(C)C | 10 |
Structure and binding mode of 2aqu_ligand_4_455.mol2(FDBF02005)
Important binding residues for 2aqu_ligand_4_455.mol2(FDBF02005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2aqu | GLY27 | -0.86 | -1.56 | -2.42 | 1.75 | -0.67 |
| 2aqu | VAL32 | -0.65 | -0.16 | -0.81 | 0.46 | -0.35 |
| 2aqu | GLY49 | -0.74 | -1.67 | -2.41 | 1.19 | -1.22 |
| 2aqu | ILE50 | -0.36 | 0.03 | -0.33 | -0.01 | -0.35 |
| 2aqu | ILE84 | -0.65 | 0.07 | -0.58 | -0.12 | -0.71 |
| 2aqu | ILE50 | -1.12 | -0.89 | -2.01 | 0.75 | -1.26 |
| 2aqu | ILE84 | -0.36 | 0.09 | -0.27 | -0.18 | -0.45 |
