Binding information for 2q64_ligand_3_0.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q64_ligand_3_0.mol2 | 2q64 | 1 | -8.33 | C(=O)(NC(C)(C)C)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 18 |
Structure and binding mode of 2q64_ligand_3_0.mol2(FDBF00402)
Important binding residues for 2q64_ligand_3_0.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q64 | ILE50 | -0.88 | 0.80 | -0.08 | -0.65 | -0.73 |
| 2q64 | THR80 | -0.45 | 0.23 | -0.22 | -0.15 | -0.37 |
| 2q64 | VAL82 | -1.03 | -0.54 | -1.57 | 0.92 | -0.65 |
| 2q64 | ALA28 | -1.53 | 1.62 | 0.09 | -0.74 | -0.65 |
| 2q64 | VAL32 | -0.58 | -0.17 | -0.75 | 0.17 | -0.58 |
| 2q64 | ILE47 | -0.69 | 0.94 | 0.25 | -0.68 | -0.44 |
| 2q64 | ILE50 | -1.28 | 0.09 | -1.19 | -0.40 | -1.60 |
| 2q64 | ILE84 | -0.35 | 0.67 | 0.32 | -0.65 | -0.33 |
